(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,3S,4S,5S)-3,4,5,6-tetramethylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 31fd254c-92c6-4288-9fb0-185e1cc6530c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives |
| IUPAC Name | (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,3S,4S,5S)-3,4,5,6-tetramethylheptan-2-yl]-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/C30H52O/c1-18(2)19(3)20(4)21(5)22(6)26-11-12-27-25-10-9-23-17-24(31)13-15-29(23,7)28(25)14-16-30(26,27)8/h9,18-22,24-28,31H,10-17H2,1-8H3/t19-,20-,21-,22+,24-,25-,26+,27-,28-,29-,30+/m0/s1 |
| InChI Key | UJZKMLROHNREFX-QRPUQKKWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H52O |
| Molecular Weight | 428.70 g/mol |
| Exact Mass | 428.401816278 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.50 |
| Atomic LogP (AlogP) | 8.13 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,3S,4S,5S)-3,4,5,6-tetramethylheptan-2-yl]-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/2023/11/783ce500-8822-11ee-9c7f-a57d4d5af540.jpg "2D Structure of (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,3S,4S,5S)-3,4,5,6-tetramethylheptan-2-yl]-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 | + | 0.5152 | 51.52% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4902 | 49.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9419 | 94.19% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.6011 | 60.11% |
| P-glycoprotein inhibitior | - | 0.5678 | 56.78% |
| P-glycoprotein substrate | + | 0.6547 | 65.47% |
| CYP3A4 substrate | + | 0.6980 | 69.80% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8916 | 89.16% |
| CYP2C9 inhibition | - | 0.9071 | 90.71% |
| CYP2C19 inhibition | - | 0.9025 | 90.25% |
| CYP2D6 inhibition | - | 0.9478 | 94.78% |
| CYP1A2 inhibition | - | 0.9140 | 91.40% |
| CYP2C8 inhibition | - | 0.5842 | 58.42% |
| CYP inhibitory promiscuity | - | 0.7895 | 78.95% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5233 | 52.33% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9461 | 94.61% |
| Skin irritation | + | 0.6637 | 66.37% |
| Skin corrosion | - | 0.9564 | 95.64% |
| Ames mutagenesis | - | 0.8744 | 87.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5056 | 50.56% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.7285 | 72.85% |
| skin sensitisation | + | 0.6508 | 65.08% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8428 | 84.28% |
| Acute Oral Toxicity (c) | I | 0.5416 | 54.16% |
| Estrogen receptor binding | + | 0.7976 | 79.76% |
| Androgen receptor binding | + | 0.8087 | 80.87% |
| Thyroid receptor binding | + | 0.6411 | 64.11% |
| Glucocorticoid receptor binding | + | 0.7433 | 74.33% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.5178 | 51.78% |
| Honey bee toxicity | - | 0.8215 | 82.15% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9865 | 98.65% |
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 | 96.93% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.33% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.58% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.79% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.59% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.47% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.18% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.24% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.14% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.02% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.36% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.83% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.68% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.18% | 89.05% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.37% | 97.79% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.16% | 96.43% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.58% | 95.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.33% | 93.04% |
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 | 162920799 |
| LOTUS | LTS0185656 |
| wikiData | Q105274327 |