[1-[12-(3-Amino-3-oxopropyl)-37-butan-2-yl-31-ethylidene-15-hydroxy-28-(1-hydroxyethyl)-34-(hydroxymethyl)-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-25-(2-phenylethyl)-1,7,10,13,17,23,26,29,32,35,38-undecazatetracyclo[38.3.0.03,7.019,23]tritetracontan-16-yl]-4-hydroxy-5-phenylpentan-2-yl] 2-[acetyl(methyl)amino]-4-methylpentanoate
| Internal ID | d24035f9-0fb2-4694-aa0c-b9caef13d1fc |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | [1-[12-(3-amino-3-oxopropyl)-37-butan-2-yl-31-ethylidene-15-hydroxy-28-(1-hydroxyethyl)-34-(hydroxymethyl)-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-25-(2-phenylethyl)-1,7,10,13,17,23,26,29,32,35,38-undecazatetracyclo[38.3.0.03,7.019,23]tritetracontan-16-yl]-4-hydroxy-5-phenylpentan-2-yl] 2-[acetyl(methyl)amino]-4-methylpentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C72H105N13O19/c1-9-41(5)59-67(98)79-52(39-86)64(95)75-48(10-2)63(94)81-60(42(6)87)68(99)77-50(28-27-44-20-13-11-14-21-44)70(101)84-32-17-24-53(84)65(96)78-51(37-47(36-46(89)35-45-22-15-12-16-23-45)104-72(103)56(34-40(3)4)82(8)43(7)88)61(92)69(100)76-49(29-30-57(73)90)62(93)74-38-58(91)83-31-19-26-55(83)71(102)85-33-18-25-54(85)66(97)80-59/h10-16,20-23,40-42,46-47,49-56,59-61,86-87,89,92H,9,17-19,24-39H2,1-8H3,(H2,73,90)(H,74,93)(H,75,95)(H,76,100)(H,77,99)(H,78,96)(H,79,98)(H,80,97)(H,81,94) |
| InChI Key | MTUBMTPWQGVXCG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C72H105N13O19 |
| Molecular Weight | 1456.70 g/mol |
| Exact Mass | 1455.76496817 g/mol |
| Topological Polar Surface Area (TPSA) | 464.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | -2.12 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 21 |
| There are no found synonyms. |
![2D Structure of [1-[12-(3-Amino-3-oxopropyl)-37-butan-2-yl-31-ethylidene-15-hydroxy-28-(1-hydroxyethyl)-34-(hydroxymethyl)-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-25-(2-phenylethyl)-1,7,10,13,17,23,26,29,32,35,38-undecazatetracyclo[38.3.0.03,7.019,23]tritetracontan-16-yl]-4-hydroxy-5-phenylpentan-2-yl] 2-[acetyl(methyl)amino]-4-methylpentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/78fdffa0-85c8-11ee-b214-2f3241877226.jpg "2D Structure of [1-[12-(3-Amino-3-oxopropyl)-37-butan-2-yl-31-ethylidene-15-hydroxy-28-(1-hydroxyethyl)-34-(hydroxymethyl)-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-25-(2-phenylethyl)-1,7,10,13,17,23,26,29,32,35,38-undecazatetracyclo[38.3.0.03,7.019,23]tritetracontan-16-yl]-4-hydroxy-5-phenylpentan-2-yl] 2-[acetyl(methyl)amino]-4-methylpentanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7435 | 74.35% |
| Caco-2 | - | 0.8646 | 86.46% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5340 | 53.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8027 | 80.27% |
| OATP1B3 inhibitior | + | 0.9215 | 92.15% |
| MATE1 inhibitior | - | 0.8812 | 88.12% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9544 | 95.44% |
| P-glycoprotein inhibitior | + | 0.7421 | 74.21% |
| P-glycoprotein substrate | + | 0.8749 | 87.49% |
| CYP3A4 substrate | + | 0.7578 | 75.78% |
| CYP2C9 substrate | - | 0.7834 | 78.34% |
| CYP2D6 substrate | - | 0.8638 | 86.38% |
| CYP3A4 inhibition | - | 0.7340 | 73.40% |
| CYP2C9 inhibition | - | 0.8247 | 82.47% |
| CYP2C19 inhibition | - | 0.8699 | 86.99% |
| CYP2D6 inhibition | - | 0.8876 | 88.76% |
| CYP1A2 inhibition | - | 0.8887 | 88.87% |
| CYP2C8 inhibition | + | 0.8213 | 82.13% |
| CYP inhibitory promiscuity | - | 0.9345 | 93.45% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5419 | 54.19% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.8959 | 89.59% |
| Skin irritation | - | 0.7622 | 76.22% |
| Skin corrosion | - | 0.9215 | 92.15% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7169 | 71.69% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5407 | 54.07% |
| skin sensitisation | - | 0.8714 | 87.14% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8223 | 82.23% |
| Acute Oral Toxicity (c) | III | 0.6150 | 61.50% |
| Estrogen receptor binding | + | 0.5922 | 59.22% |
| Androgen receptor binding | + | 0.7600 | 76.00% |
| Thyroid receptor binding | + | 0.6991 | 69.91% |
| Glucocorticoid receptor binding | + | 0.8207 | 82.07% |
| Aromatase binding | + | 0.7427 | 74.27% |
| PPAR gamma | + | 0.8006 | 80.06% |
| Honey bee toxicity | - | 0.6198 | 61.98% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9444 | 94.44% |
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 | 99.94% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.76% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.08% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.46% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.25% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 96.00% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.87% | 94.45% |
| CHEMBL1801 | P00747 | Plasminogen | 95.69% | 92.44% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.32% | 90.08% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.25% | 97.64% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.98% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.25% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.62% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.16% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.77% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.92% | 97.14% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 90.53% | 97.43% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 90.12% | 94.66% |
| CHEMBL4071 | P08311 | Cathepsin G | 89.49% | 94.64% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.92% | 97.05% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.75% | 93.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.07% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.98% | 85.14% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.81% | 95.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.66% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.61% | 93.56% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 85.48% | 94.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.56% | 82.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.13% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.78% | 99.17% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.31% | 99.18% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.09% | 98.59% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.91% | 100.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.25% | 94.62% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.16% | 96.37% |
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compound!
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| PubChem | 74333941 |
| LOTUS | LTS0097141 |
| wikiData | Q104172063 |