(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,4R)-4-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | acad7544-6f99-42c6-a678-bcd01067230e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives |
| IUPAC Name | (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,4R)-4-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H50O/c1-7-21(16-19(2)3)17-20(4)25-10-11-26-24-9-8-22-18-23(30)12-14-28(22,5)27(24)13-15-29(25,26)6/h8,19-21,23-27,30H,7,9-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 |
| InChI Key | WVNIISADYSWCOG-VJSFXXLFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H50O |
| Molecular Weight | 414.70 g/mol |
| Exact Mass | 414.386166214 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.50 |
| Atomic LogP (AlogP) | 8.02 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,4R)-4-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/eee127e0-864f-11ee-9675-b5b81397882c.jpg "2D Structure of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,4R)-4-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5793 | 57.93% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.4691 | 46.91% |
| OATP2B1 inhibitior | - | 0.5850 | 58.50% |
| OATP1B1 inhibitior | + | 0.9237 | 92.37% |
| OATP1B3 inhibitior | + | 0.9820 | 98.20% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7749 | 77.49% |
| P-glycoprotein inhibitior | - | 0.6050 | 60.50% |
| P-glycoprotein substrate | + | 0.8253 | 82.53% |
| CYP3A4 substrate | + | 0.7152 | 71.52% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8309 | 83.09% |
| CYP2C9 inhibition | - | 0.9125 | 91.25% |
| CYP2C19 inhibition | - | 0.9025 | 90.25% |
| CYP2D6 inhibition | - | 0.9346 | 93.46% |
| CYP1A2 inhibition | - | 0.9291 | 92.91% |
| CYP2C8 inhibition | + | 0.5548 | 55.48% |
| CYP inhibitory promiscuity | - | 0.5244 | 52.44% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5888 | 58.88% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9407 | 94.07% |
| Skin irritation | + | 0.5270 | 52.70% |
| Skin corrosion | - | 0.9561 | 95.61% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6435 | 64.35% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6977 | 69.77% |
| skin sensitisation | + | 0.6416 | 64.16% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8713 | 87.13% |
| Acute Oral Toxicity (c) | I | 0.4287 | 42.87% |
| Estrogen receptor binding | + | 0.8320 | 83.20% |
| Androgen receptor binding | + | 0.8302 | 83.02% |
| Thyroid receptor binding | + | 0.6352 | 63.52% |
| Glucocorticoid receptor binding | + | 0.7661 | 76.61% |
| Aromatase binding | - | 0.5204 | 52.04% |
| PPAR gamma | + | 0.5192 | 51.92% |
| Honey bee toxicity | - | 0.7925 | 79.25% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9917 | 99.17% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.20% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.15% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.72% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.20% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.15% | 98.95% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 93.86% | 98.35% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 90.36% | 98.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.16% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.14% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.03% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.96% | 95.89% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 88.26% | 94.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.85% | 97.79% |
| CHEMBL3837 | P07711 | Cathepsin L | 87.78% | 96.61% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.50% | 96.43% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.36% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.94% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.49% | 90.71% |
| CHEMBL268 | P43235 | Cathepsin K | 83.56% | 96.85% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.44% | 95.89% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.23% | 90.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.55% | 100.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.51% | 92.78% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 80.45% | 93.85% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.40% | 98.46% |
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 | 23252970 |
| LOTUS | LTS0082984 |
| wikiData | Q105313624 |