(3S,4R,8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(1S)-1-[(1R,2R)-2-methyl-2-[(2S)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 9594e5eb-4a0b-4add-886b-bca3d2a90c9b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives |
| IUPAC Name | (3S,4R,8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(1S)-1-[(1R,2R)-2-methyl-2-[(2S)-3-methylbutan-2-yl]cyclopropyl]ethyl]-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/C31H52O/c1-18(2)21(5)31(8)17-27(31)19(3)23-11-12-25-22-9-10-24-20(4)28(32)14-16-30(24,7)26(22)13-15-29(23,25)6/h10,18-23,25-28,32H,9,11-17H2,1-8H3/t19-,20+,21-,22-,23+,25-,26-,27+,28-,29+,30-,31+/m0/s1 |
| InChI Key | RJMXVMFVSWXOGC-UFNIPYAXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H52O |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.401816278 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.30 |
| Atomic LogP (AlogP) | 8.13 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3S,4R,8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(1S)-1-[(1R,2R)-2-methyl-2-[(2S)-3-methylbutan-2-yl]cyclopropyl]ethyl]-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/2023/11/974c0660-85ea-11ee-823c-8d55f004aa7e.jpg "2D Structure of (3S,4R,8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(1S)-1-[(1R,2R)-2-methyl-2-[(2S)-3-methylbutan-2-yl]cyclopropyl]ethyl]-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 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4877 | 48.77% |
| OATP2B1 inhibitior | - | 0.7253 | 72.53% |
| OATP1B1 inhibitior | + | 0.9240 | 92.40% |
| OATP1B3 inhibitior | + | 0.9509 | 95.09% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6663 | 66.63% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.7008 | 70.08% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8848 | 88.48% |
| CYP2C9 inhibition | - | 0.8564 | 85.64% |
| CYP2C19 inhibition | - | 0.8587 | 85.87% |
| CYP2D6 inhibition | - | 0.9427 | 94.27% |
| CYP1A2 inhibition | - | 0.8636 | 86.36% |
| CYP2C8 inhibition | + | 0.4472 | 44.72% |
| CYP inhibitory promiscuity | - | 0.7606 | 76.06% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5255 | 52.55% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9511 | 95.11% |
| Skin irritation | + | 0.6272 | 62.72% |
| Skin corrosion | - | 0.9529 | 95.29% |
| Ames mutagenesis | - | 0.7914 | 79.14% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4173 | 41.73% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5407 | 54.07% |
| skin sensitisation | + | 0.6159 | 61.59% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.9195 | 91.95% |
| Acute Oral Toxicity (c) | I | 0.4646 | 46.46% |
| Estrogen receptor binding | + | 0.7805 | 78.05% |
| Androgen receptor binding | + | 0.7653 | 76.53% |
| Thyroid receptor binding | + | 0.5972 | 59.72% |
| Glucocorticoid receptor binding | + | 0.7077 | 70.77% |
| Aromatase binding | - | 0.5468 | 54.68% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7989 | 79.89% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.94% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.36% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.77% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.24% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.69% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.07% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.83% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.88% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.26% | 98.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.62% | 90.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.00% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.84% | 90.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.57% | 96.43% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.99% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.67% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.12% | 95.56% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.93% | 89.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.99% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.91% | 90.71% |
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 | 163023100 |
| LOTUS | LTS0258614 |
| wikiData | Q105237593 |