(3S,4S,5S,8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(2R,4R,5S)-4,5,6-trimethylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 37116987-f379-4e0a-b144-04dde778a5bc |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives |
| IUPAC Name | (3S,4S,5S,8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(2R,4R,5S)-4,5,6-trimethylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H54O/c1-18(2)21(5)19(3)17-20(4)24-11-12-26-23-9-10-25-22(6)28(31)14-16-30(25,8)27(23)13-15-29(24,26)7/h18-28,31H,9-17H2,1-8H3/t19-,20-,21+,22+,23+,24-,25+,26+,27+,28+,29-,30+/m1/s1 |
| InChI Key | FJAPTEJQNSKSOD-XGNHBGCASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H54O |
| Molecular Weight | 430.70 g/mol |
| Exact Mass | 430.417466342 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 10.30 |
| Atomic LogP (AlogP) | 8.21 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (3S,4S,5S,8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(2R,4R,5S)-4,5,6-trimethylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/5faf1be0-858f-11ee-a758-cde69f5dedc2.jpg "2D Structure of (3S,4S,5S,8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(2R,4R,5S)-4,5,6-trimethylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | - | 0.5927 | 59.27% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4739 | 47.39% |
| OATP2B1 inhibitior | - | 0.5845 | 58.45% |
| OATP1B1 inhibitior | + | 0.8236 | 82.36% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.6084 | 60.84% |
| P-glycoprotein inhibitior | - | 0.5823 | 58.23% |
| P-glycoprotein substrate | - | 0.5947 | 59.47% |
| CYP3A4 substrate | + | 0.6834 | 68.34% |
| CYP2C9 substrate | - | 0.6165 | 61.65% |
| CYP2D6 substrate | + | 0.3527 | 35.27% |
| CYP3A4 inhibition | - | 0.9020 | 90.20% |
| CYP2C9 inhibition | - | 0.7690 | 76.90% |
| CYP2C19 inhibition | - | 0.8526 | 85.26% |
| CYP2D6 inhibition | - | 0.9708 | 97.08% |
| CYP1A2 inhibition | - | 0.7578 | 75.78% |
| CYP2C8 inhibition | - | 0.8700 | 87.00% |
| CYP inhibitory promiscuity | - | 0.8376 | 83.76% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6887 | 68.87% |
| Eye corrosion | - | 0.9744 | 97.44% |
| Eye irritation | - | 0.8750 | 87.50% |
| Skin irritation | + | 0.6400 | 64.00% |
| Skin corrosion | - | 0.8949 | 89.49% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5811 | 58.11% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5323 | 53.23% |
| skin sensitisation | + | 0.6362 | 63.62% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8801 | 88.01% |
| Acute Oral Toxicity (c) | III | 0.8331 | 83.31% |
| Estrogen receptor binding | + | 0.7660 | 76.60% |
| Androgen receptor binding | + | 0.7313 | 73.13% |
| Thyroid receptor binding | + | 0.6117 | 61.17% |
| Glucocorticoid receptor binding | + | 0.7139 | 71.39% |
| Aromatase binding | + | 0.5606 | 56.06% |
| PPAR gamma | - | 0.5424 | 54.24% |
| Honey bee toxicity | - | 0.7018 | 70.18% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9604 | 96.04% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.14% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.95% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.61% | 96.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 93.08% | 98.10% |
| CHEMBL3837 | P07711 | Cathepsin L | 92.00% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.67% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.55% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.87% | 100.00% |
| CHEMBL268 | P43235 | Cathepsin K | 87.67% | 96.85% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.73% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.64% | 96.43% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.34% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.46% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.50% | 97.09% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 83.40% | 92.78% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.21% | 90.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.71% | 97.79% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.07% | 89.05% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 81.04% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.96% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.47% | 92.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162963915 |
| LOTUS | LTS0159106 |
| wikiData | Q104995956 |