N-[1-[[6-amino-1-[[(Z)-1-[[2-[[(17Z)-4-(2-amino-2-oxoethyl)-7-benzyl-23-[(4-hydroxyphenyl)methyl]-3,6,9,15,21,24-hexaoxo-12,19-dithia-2,5,8,16,22,25-hexazabicyclo[12.6.5]pentacos-17-en-10-yl]amino]-2-oxoethyl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-3-[[12-(4-aminobutyl)-15-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-9-benzyl-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carboxamide
| Internal ID | aef0ccf8-5896-409d-b86d-8813ac25da60 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | N-[1-[[6-amino-1-[[(Z)-1-[[2-[[(17Z)-4-(2-amino-2-oxoethyl)-7-benzyl-23-[(4-hydroxyphenyl)methyl]-3,6,9,15,21,24-hexaoxo-12,19-dithia-2,5,8,16,22,25-hexazabicyclo[12.6.5]pentacos-17-en-10-yl]amino]-2-oxoethyl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-3-[[12-(4-aminobutyl)-15-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-9-benzyl-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carboxamide |
| SMILES (Canonical) | CCC(C)C(C(=O)NC(C)C(=O)NC1CSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCCCN)CC2=CC=CC=C2)CC(C)C)C(=O)NC3C(SCC(NC(=O)CNC(=O)C4CCCN4C3=O)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(=CC)C(=O)NCC(=O)NC5CSCC6C(=O)NC=CSCC(C(=O)NC(C(=O)N6)CC7=CC=C(C=C7)O)NC(=O)C(NC(=O)C(NC5=O)CC8=CC=CC=C8)CC(=O)N)C)N |
| SMILES (Isomeric) | CCC(C)C(C(=O)NC(C)C(=O)NC1CSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCCCN)CC2=CC=CC=C2)CC(C)C)C(=O)NC3C(SCC(NC(=O)CNC(=O)C4CCCN4C3=O)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)N/C(=C\C)/C(=O)NCC(=O)NC5CSCC6C(=O)N/C=C\SCC(C(=O)NC(C(=O)N6)CC7=CC=C(C=C7)O)NC(=O)C(NC(=O)C(NC5=O)CC8=CC=CC=C8)CC(=O)N)C)N |
| InChI | InChI=1S/C98H141N25O23S4/c1-9-52(5)78(102)97(145)107-54(7)81(129)118-71-48-149-49-72(121-86(134)63(38-51(3)4)113-87(135)64(39-56-22-13-11-14-23-56)114-85(133)62(112-93(71)141)27-18-20-34-100)95(143)122-79-55(8)150-50-73(109-77(127)44-105-96(144)74-28-21-36-123(74)98(79)146)91(139)106-53(6)80(128)111-61(26-17-19-33-99)84(132)110-60(10-2)82(130)104-43-76(126)108-69-47-148-46-68-83(131)103-35-37-147-45-70(94(142)116-66(89(137)119-68)41-58-29-31-59(124)32-30-58)120-90(138)67(42-75(101)125)117-88(136)65(115-92(69)140)40-57-24-15-12-16-25-57/h10-16,22-25,29-32,35,37,51-55,61-74,78-79,124H,9,17-21,26-28,33-34,36,38-50,99-100,102H2,1-8H3,(H2,101,125)(H,103,131)(H,104,130)(H,105,144)(H,106,139)(H,107,145)(H,108,126)(H,109,127)(H,110,132)(H,111,128)(H,112,141)(H,113,135)(H,114,133)(H,115,140)(H,116,142)(H,117,136)(H,118,129)(H,119,137)(H,120,138)(H,121,134)(H,122,143)/b37-35-,60-10- |
| InChI Key | AHMZTHYNOXWCBS-JVRNKKCXSA-N |
| Popularity | 47 references in papers |
| Molecular Formula | C98H141N25O23S4 |
| Molecular Weight | 2165.60 g/mol |
| Exact Mass | 2164.9548554 g/mol |
| Topological Polar Surface Area (TPSA) | 845.00 Ų |
| XlogP | -1.40 |
| Atomic LogP (AlogP) | -6.02 |
| H-Bond Acceptor | 30 |
| H-Bond Donor | 25 |
| Rotatable Bonds | 36 |
| NSC629451 |
| CHEMBL1988301 |
![2D Structure of N-[1-[[6-amino-1-[[(Z)-1-[[2-[[(17Z)-4-(2-amino-2-oxoethyl)-7-benzyl-23-[(4-hydroxyphenyl)methyl]-3,6,9,15,21,24-hexaoxo-12,19-dithia-2,5,8,16,22,25-hexazabicyclo[12.6.5]pentacos-17-en-10-yl]amino]-2-oxoethyl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-3-[[12-(4-aminobutyl)-15-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-9-benzyl-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/f64f4b20-85a9-11ee-ab9f-85815f988807.jpg "2D Structure of N-[1-[[6-amino-1-[[(Z)-1-[[2-[[(17Z)-4-(2-amino-2-oxoethyl)-7-benzyl-23-[(4-hydroxyphenyl)methyl]-3,6,9,15,21,24-hexaoxo-12,19-dithia-2,5,8,16,22,25-hexazabicyclo[12.6.5]pentacos-17-en-10-yl]amino]-2-oxoethyl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-3-[[12-(4-aminobutyl)-15-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-9-benzyl-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9442 | 94.42% |
| Caco-2 | - | 0.8599 | 85.99% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4823 | 48.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8084 | 80.84% |
| OATP1B3 inhibitior | + | 0.9308 | 93.08% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9769 | 97.69% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8787 | 87.87% |
| CYP3A4 substrate | + | 0.7623 | 76.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8412 | 84.12% |
| CYP3A4 inhibition | - | 0.5628 | 56.28% |
| CYP2C9 inhibition | - | 0.7551 | 75.51% |
| CYP2C19 inhibition | - | 0.7126 | 71.26% |
| CYP2D6 inhibition | - | 0.8657 | 86.57% |
| CYP1A2 inhibition | - | 0.9174 | 91.74% |
| CYP2C8 inhibition | + | 0.8684 | 86.84% |
| CYP inhibitory promiscuity | - | 0.7621 | 76.21% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5879 | 58.79% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.8953 | 89.53% |
| Skin irritation | - | 0.7585 | 75.85% |
| Skin corrosion | - | 0.9149 | 91.49% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7159 | 71.59% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5548 | 55.48% |
| skin sensitisation | - | 0.8503 | 85.03% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5129 | 51.29% |
| Acute Oral Toxicity (c) | III | 0.5870 | 58.70% |
| Estrogen receptor binding | - | 0.5864 | 58.64% |
| Androgen receptor binding | + | 0.7621 | 76.21% |
| Thyroid receptor binding | + | 0.8168 | 81.68% |
| Glucocorticoid receptor binding | + | 0.8505 | 85.05% |
| Aromatase binding | + | 0.8243 | 82.43% |
| PPAR gamma | + | 0.7778 | 77.78% |
| Honey bee toxicity | - | 0.6161 | 61.61% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9866 | 98.66% |
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 | 99.99% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.73% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.30% | 96.09% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 99.14% | 96.67% |
| CHEMBL236 | P41143 | Delta opioid receptor | 98.98% | 99.35% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 98.53% | 97.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.52% | 91.11% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 98.05% | 97.64% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 97.71% | 93.10% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 97.47% | 93.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 97.47% | 97.14% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 97.39% | 82.38% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 97.29% | 92.97% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.08% | 95.56% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 95.95% | 96.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.93% | 82.69% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 95.70% | 96.67% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.59% | 90.08% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 94.57% | 100.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 93.91% | 88.42% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 93.90% | 98.24% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.65% | 95.58% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 93.65% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.53% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.32% | 90.17% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 93.29% | 95.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.04% | 97.09% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 92.96% | 98.05% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 92.70% | 96.90% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.49% | 90.20% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 92.12% | 89.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.99% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.92% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.40% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.13% | 96.47% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 90.88% | 98.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.46% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.42% | 95.89% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.42% | 97.29% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 90.15% | 83.14% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 90.10% | 95.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.96% | 100.00% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 89.28% | 95.20% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.26% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.64% | 90.71% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 88.29% | 97.64% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 88.28% | 94.66% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 87.94% | 96.33% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.39% | 90.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.20% | 99.23% |
| CHEMBL2821 | P00748 | Coagulation factor XII | 86.92% | 96.21% |
| CHEMBL4801 | P29466 | Caspase-1 | 86.91% | 96.85% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 85.97% | 92.32% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.88% | 91.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.58% | 91.19% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 85.49% | 85.00% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 85.48% | 98.94% |
| CHEMBL4633 | P22001 | Voltage-gated potassium channel subunit Kv1.3 | 85.44% | 100.00% |
| CHEMBL4071 | P08311 | Cathepsin G | 84.81% | 94.64% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.49% | 100.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 84.15% | 96.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.14% | 85.14% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.43% | 89.63% |
| CHEMBL2093869 | P05106 | Integrin alpha-IIb/beta-3 | 82.18% | 95.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16129759 |
| LOTUS | LTS0169486 |
| wikiData | Q105095279 |