H-Abu(2,3-dehydro)-Xaa-D-Ser-D-Leu-D-Val-D-Gln-D-Leu-D-Val-Val-D-Gln-Leu-D-Val-Abu(2,3-dehydro)-D-aThr-Ile-Hse-D-Dab-Lys-OH
| Internal ID | 41a2db4d-74d9-4cdf-96fa-e26c92eb51d8 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | (2S)-6-amino-2-[[(2R)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2R,3R)-2-[[(E)-2-[[(2R)-2-[[(2S)-2-[[(2R)-5-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-1-[(Z)-2-aminobut-2-enoyl]-2-(3-hydroxyoctanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]but-2-enoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-hydroxybutanoyl]amino]butanoyl]amino]hexanoic acid |
| SMILES (Canonical) | CCCCCC(CC(=O)C1(CCCN1C(=O)C(=CC)N)C(=O)NC(CO)C(=O)NC(CC(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(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)[C@@]1(CCCN1C(=O)/C(=C/C)/N)C(=O)N[C@H](CO)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@H](CCC(=O)N)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N/C(=C/C)/C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCO)C(=O)N[C@H](CCN)C(=O)N[C@@H](CCCCN)C(=O)O)O |
| InChI | InChI=1S/C96H168N22O26/c1-21-25-26-30-57(122)46-69(123)96(38-29-41-118(96)93(141)58(99)23-3)95(144)111-68(47-120)86(134)110-67(45-50(9)10)85(133)113-73(52(13)14)88(136)104-60(32-34-70(100)124)79(127)109-66(44-49(7)8)84(132)114-75(54(17)18)90(138)115-74(53(15)16)89(137)105-61(33-35-71(101)125)80(128)108-65(43-48(5)6)83(131)112-72(51(11)12)87(135)102-59(24-4)78(126)117-77(56(20)121)92(140)116-76(55(19)22-2)91(139)106-63(37-42-119)82(130)103-62(36-40-98)81(129)107-64(94(142)143)31-27-28-39-97/h23-24,48-57,60-68,72-77,119-122H,21-22,25-47,97-99H2,1-20H3,(H2,100,124)(H2,101,125)(H,102,135)(H,103,130)(H,104,136)(H,105,137)(H,106,139)(H,107,129)(H,108,128)(H,109,127)(H,110,134)(H,111,144)(H,112,131)(H,113,133)(H,114,132)(H,115,138)(H,116,140)(H,117,126)(H,142,143)/b58-23-,59-24+/t55-,56+,57?,60+,61+,62+,63-,64-,65-,66+,67+,68+,72+,73+,74-,75+,76-,77+,96-/m0/s1 |
| InChI Key | AVQWHWQXKOYHSL-WFICUNRFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C96H168N22O26 |
| Molecular Weight | 2046.50 g/mol |
| Exact Mass | 2046.2533684 g/mol |
| Topological Polar Surface Area (TPSA) | 785.00 Ų |
| XlogP | -1.00 |
| Atomic LogP (AlogP) | -3.94 |
| H-Bond Acceptor | 28 |
| H-Bond Donor | 26 |
| Rotatable Bonds | 69 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7386 | 73.86% |
| Caco-2 | - | 0.8583 | 85.83% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.5033 | 50.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8291 | 82.91% |
| OATP1B3 inhibitior | + | 0.9228 | 92.28% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9645 | 96.45% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8519 | 85.19% |
| CYP3A4 substrate | + | 0.7308 | 73.08% |
| CYP2C9 substrate | - | 0.6036 | 60.36% |
| CYP2D6 substrate | - | 0.8505 | 85.05% |
| CYP3A4 inhibition | - | 0.8783 | 87.83% |
| CYP2C9 inhibition | - | 0.8340 | 83.40% |
| CYP2C19 inhibition | - | 0.7852 | 78.52% |
| CYP2D6 inhibition | - | 0.8982 | 89.82% |
| CYP1A2 inhibition | - | 0.8451 | 84.51% |
| CYP2C8 inhibition | + | 0.7560 | 75.60% |
| CYP inhibitory promiscuity | - | 0.9108 | 91.08% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5516 | 55.16% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.8953 | 89.53% |
| Skin irritation | - | 0.7636 | 76.36% |
| Skin corrosion | - | 0.8991 | 89.91% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7075 | 70.75% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5859 | 58.59% |
| skin sensitisation | - | 0.8481 | 84.81% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.4733 | 47.33% |
| Acute Oral Toxicity (c) | III | 0.6186 | 61.86% |
| Estrogen receptor binding | - | 0.5433 | 54.33% |
| Androgen receptor binding | + | 0.7623 | 76.23% |
| Thyroid receptor binding | + | 0.7476 | 74.76% |
| Glucocorticoid receptor binding | + | 0.8109 | 81.09% |
| Aromatase binding | + | 0.8172 | 81.72% |
| PPAR gamma | + | 0.7831 | 78.31% |
| Honey bee toxicity | - | 0.7170 | 71.70% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6352 | 63.52% |
| Fish aquatic toxicity | + | 0.8446 | 84.46% |
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 | 99.86% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.67% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.27% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 99.11% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.92% | 96.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 98.38% | 98.10% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 98.10% | 95.17% |
| CHEMBL4801 | P29466 | Caspase-1 | 97.96% | 96.85% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.55% | 89.63% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 97.54% | 98.94% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 96.83% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 96.59% | 92.86% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 96.26% | 93.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 96.20% | 98.33% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.86% | 97.29% |
| CHEMBL3776 | Q14790 | Caspase-8 | 95.82% | 97.06% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 95.04% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 94.59% | 98.05% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 94.58% | 99.77% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.35% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.19% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.33% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 93.00% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 92.83% | 98.75% |
| CHEMBL236 | P41143 | Delta opioid receptor | 92.67% | 99.35% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 92.08% | 87.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.93% | 98.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.84% | 91.11% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 91.76% | 92.32% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 91.73% | 95.52% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 91.38% | 100.00% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 90.71% | 96.28% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 90.60% | 98.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.05% | 94.45% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 89.77% | 94.66% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.52% | 97.25% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 89.15% | 93.18% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.55% | 95.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 88.46% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.22% | 91.19% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 88.21% | 96.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.68% | 89.50% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.42% | 91.81% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.41% | 95.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.35% | 97.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.26% | 96.90% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.73% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.28% | 95.56% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 85.27% | 92.29% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.95% | 96.61% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 84.93% | 95.20% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.61% | 92.88% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.57% | 90.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.35% | 93.10% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 84.16% | 96.25% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.00% | 90.20% |
| CHEMBL5028 | O14672 | ADAM10 | 83.50% | 97.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.21% | 95.00% |
| CHEMBL238 | Q01959 | Dopamine transporter | 81.85% | 95.88% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 81.72% | 92.38% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 81.46% | 99.29% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 81.26% | 96.67% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.09% | 100.00% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 80.89% | 97.43% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 80.54% | 97.29% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.50% | 91.24% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.04% | 94.33% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 80.01% | 92.80% |
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.
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| There are no matching plants. |
| PubChem | 163192223 |
| LOTUS | LTS0248267 |
| wikiData | Q104919750 |