6-Amino-2-[[4-amino-2-[[2-[[2-[[2-[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[[3-hydroxy-2-[[2-[[2-[[3-hydroxy-2-[[1-[2-(3-hydroxyoctanoylamino)but-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]but-2-enoylamino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-hydroxybutanoyl]amino]butanoyl]amino]hexanoic acid
| Internal ID | 8c1d66a7-4a51-44d8-a3e7-ac3160d8e2e0 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | 6-amino-2-[[4-amino-2-[[2-[[2-[[2-[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[[3-hydroxy-2-[[2-[[2-[[3-hydroxy-2-[[1-[2-(3-hydroxyoctanoylamino)but-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]but-2-enoylamino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-hydroxybutanoyl]amino]butanoyl]amino]hexanoic acid |
| SMILES (Canonical) | CCCCCC(CC(=O)NC(=CC)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(=CC)C(=O)NC(C(C)O)C(=O)NC(C(C)CC)C(=O)NC(CCO)C(=O)NC(CCN)C(=O)NC(CCCCN)C(=O)O)O |
| SMILES (Isomeric) | CCCCCC(CC(=O)NC(=CC)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(=CC)C(=O)NC(C(C)O)C(=O)NC(C(C)CC)C(=O)NC(CCO)C(=O)NC(CCN)C(=O)NC(CCCCN)C(=O)O)O |
| InChI | InChI=1S/C94H165N21O26/c1-21-25-26-30-56(120)44-70(122)98-58(24-4)93(139)115-39-29-32-68(115)86(132)107-66(45-117)84(130)105-64(42-48(7)8)82(128)110-72(51(13)14)89(135)108-67(46-118)85(131)106-65(43-49(9)10)83(129)111-74(53(17)18)90(136)112-73(52(15)16)88(134)101-59(33-34-69(97)121)78(124)104-63(41-47(5)6)81(127)109-71(50(11)12)87(133)99-57(23-3)77(123)114-76(55(20)119)92(138)113-75(54(19)22-2)91(137)102-61(36-40-116)80(126)100-60(35-38-96)79(125)103-62(94(140)141)31-27-28-37-95/h23-24,47-56,59-68,71-76,116-120H,21-22,25-46,95-96H2,1-20H3,(H2,97,121)(H,98,122)(H,99,133)(H,100,126)(H,101,134)(H,102,137)(H,103,125)(H,104,124)(H,105,130)(H,106,131)(H,107,132)(H,108,135)(H,109,127)(H,110,128)(H,111,129)(H,112,136)(H,113,138)(H,114,123)(H,140,141) |
| InChI Key | UGYMVVYXANRMNC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C94H165N21O26 |
| Molecular Weight | 2005.40 g/mol |
| Exact Mass | 2005.2268193 g/mol |
| Topological Polar Surface Area (TPSA) | 749.00 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | -4.00 |
| H-Bond Acceptor | 27 |
| H-Bond Donor | 26 |
| Rotatable Bonds | 67 |
| There are no found synonyms. |
![2D Structure of 6-Amino-2-[[4-amino-2-[[2-[[2-[[2-[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[[3-hydroxy-2-[[2-[[2-[[3-hydroxy-2-[[1-[2-(3-hydroxyoctanoylamino)but-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]but-2-enoylamino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-hydroxybutanoyl]amino]butanoyl]amino]hexanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/be117b80-8554-11ee-938d-dd69c0410cc3.jpg "2D Structure of 6-Amino-2-[[4-amino-2-[[2-[[2-[[2-[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[[3-hydroxy-2-[[2-[[2-[[3-hydroxy-2-[[1-[2-(3-hydroxyoctanoylamino)but-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]but-2-enoylamino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-hydroxybutanoyl]amino]butanoyl]amino]hexanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7703 | 77.03% |
| Caco-2 | - | 0.8587 | 85.87% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5767 | 57.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8316 | 83.16% |
| OATP1B3 inhibitior | + | 0.9162 | 91.62% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9619 | 96.19% |
| P-glycoprotein inhibitior | + | 0.7417 | 74.17% |
| P-glycoprotein substrate | + | 0.8424 | 84.24% |
| CYP3A4 substrate | + | 0.7335 | 73.35% |
| CYP2C9 substrate | - | 0.5986 | 59.86% |
| CYP2D6 substrate | - | 0.8489 | 84.89% |
| CYP3A4 inhibition | - | 0.8714 | 87.14% |
| CYP2C9 inhibition | - | 0.8605 | 86.05% |
| CYP2C19 inhibition | - | 0.8397 | 83.97% |
| CYP2D6 inhibition | - | 0.9082 | 90.82% |
| CYP1A2 inhibition | - | 0.8691 | 86.91% |
| CYP2C8 inhibition | + | 0.7096 | 70.96% |
| CYP inhibitory promiscuity | - | 0.9377 | 93.77% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5674 | 56.74% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7750 | 77.50% |
| Skin corrosion | - | 0.9023 | 90.23% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7024 | 70.24% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6109 | 61.09% |
| skin sensitisation | - | 0.8636 | 86.36% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6074 | 60.74% |
| Acute Oral Toxicity (c) | III | 0.6350 | 63.50% |
| Estrogen receptor binding | - | 0.4784 | 47.84% |
| Androgen receptor binding | + | 0.7378 | 73.78% |
| Thyroid receptor binding | + | 0.7079 | 70.79% |
| Glucocorticoid receptor binding | + | 0.7985 | 79.85% |
| Aromatase binding | + | 0.7922 | 79.22% |
| PPAR gamma | + | 0.7705 | 77.05% |
| Honey bee toxicity | - | 0.7472 | 74.72% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8299 | 82.99% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.78% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.73% | 96.61% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 99.69% | 98.10% |
| CHEMBL4801 | P29466 | Caspase-1 | 99.55% | 96.85% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 99.34% | 98.33% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 99.29% | 98.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 99.12% | 93.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 98.95% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.71% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.88% | 97.25% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 97.83% | 96.67% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 97.55% | 96.47% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 97.23% | 98.89% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 96.89% | 92.38% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.81% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.38% | 90.17% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 96.22% | 97.43% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 96.18% | 100.00% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 95.98% | 99.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.96% | 97.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 95.65% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.55% | 95.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 95.27% | 93.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.98% | 89.63% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 94.96% | 88.42% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 94.90% | 94.66% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.89% | 97.29% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 94.79% | 95.52% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 94.76% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.29% | 96.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.28% | 92.86% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 94.07% | 93.10% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 93.98% | 97.50% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 93.75% | 96.67% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 92.47% | 87.45% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 92.28% | 92.32% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 92.19% | 100.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 92.17% | 97.06% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 91.98% | 98.24% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 91.78% | 96.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.55% | 82.69% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 91.49% | 93.18% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 91.39% | 91.81% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.02% | 90.71% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 90.69% | 97.23% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.57% | 95.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 89.61% | 95.00% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 89.56% | 97.29% |
| CHEMBL3468 | P55210 | Caspase-7 | 88.89% | 95.68% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 88.87% | 83.14% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 88.69% | 97.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.63% | 91.11% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 88.18% | 82.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.18% | 97.14% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.04% | 97.21% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 87.88% | 96.03% |
| CHEMBL2334 | P42574 | Caspase-3 | 87.81% | 98.25% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.51% | 95.71% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.97% | 97.64% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.65% | 94.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.53% | 98.75% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 86.08% | 97.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.05% | 95.38% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 85.54% | 82.05% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 85.46% | 97.64% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 85.13% | 96.11% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 84.74% | 94.05% |
| CHEMBL5500 | Q92831 | Histone acetyltransferase PCAF | 84.12% | 91.96% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.99% | 95.56% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.53% | 98.05% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 83.30% | 98.33% |
| CHEMBL236 | P41143 | Delta opioid receptor | 83.03% | 99.35% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.90% | 90.24% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 82.84% | 95.20% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.26% | 90.20% |
| CHEMBL5028 | O14672 | ADAM10 | 82.16% | 97.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.01% | 98.03% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.89% | 93.03% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.66% | 96.90% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.07% | 94.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.03% | 99.18% |
| CHEMBL4374 | Q9Y5X4 | Photoreceptor-specific nuclear receptor | 80.79% | 85.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.50% | 96.37% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.16% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.14% | 96.21% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 80.08% | 95.36% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 163062329 |
| LOTUS | LTS0111124 |
| wikiData | Q104198204 |