(1S,3R,8S,9S,10R,11R,13S,14S,17R)-1,3,11-trihydroxy-10-methyl-17-[(1R)-1-[(1S,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid
| Internal ID | 48e0803a-d6d5-4837-a5e2-7edbe6ed0ddb |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives |
| IUPAC Name | (1S,3R,8S,9S,10R,11R,13S,14S,17R)-1,3,11-trihydroxy-10-methyl-17-[(1R)-1-[(1S,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O5/c1-15(2)17(4)28(5)13-23(28)16(3)21-9-10-22-20-8-7-18-11-19(31)12-25(33)29(18,6)26(20)24(32)14-30(21,22)27(34)35/h7,15-17,19-26,31-33H,8-14H2,1-6H3,(H,34,35)/t16-,17+,19+,20-,21+,22-,23-,24+,25-,26+,28+,29+,30-/m0/s1 |
| InChI Key | JXYDIMPGHDVMBF-PLHZAJPXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O5 |
| Molecular Weight | 488.70 g/mol |
| Exact Mass | 488.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.89 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (1S,3R,8S,9S,10R,11R,13S,14S,17R)-1,3,11-trihydroxy-10-methyl-17-[(1R)-1-[(1S,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3d983830-8056-11ee-b6bc-cfb484ba6931.jpg "2D Structure of (1S,3R,8S,9S,10R,11R,13S,14S,17R)-1,3,11-trihydroxy-10-methyl-17-[(1R)-1-[(1S,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9914 | 99.14% |
| Caco-2 | - | 0.7272 | 72.72% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7737 | 77.37% |
| OATP2B1 inhibitior | - | 0.5809 | 58.09% |
| OATP1B1 inhibitior | + | 0.8590 | 85.90% |
| OATP1B3 inhibitior | - | 0.3819 | 38.19% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6321 | 63.21% |
| BSEP inhibitior | + | 0.6510 | 65.10% |
| P-glycoprotein inhibitior | - | 0.5417 | 54.17% |
| P-glycoprotein substrate | + | 0.6720 | 67.20% |
| CYP3A4 substrate | + | 0.6816 | 68.16% |
| CYP2C9 substrate | - | 0.8404 | 84.04% |
| CYP2D6 substrate | - | 0.8509 | 85.09% |
| CYP3A4 inhibition | - | 0.8837 | 88.37% |
| CYP2C9 inhibition | - | 0.7980 | 79.80% |
| CYP2C19 inhibition | - | 0.9045 | 90.45% |
| CYP2D6 inhibition | - | 0.9539 | 95.39% |
| CYP1A2 inhibition | - | 0.8223 | 82.23% |
| CYP2C8 inhibition | + | 0.5422 | 54.22% |
| CYP inhibitory promiscuity | - | 0.8788 | 87.88% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6090 | 60.90% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.9496 | 94.96% |
| Skin irritation | + | 0.6434 | 64.34% |
| Skin corrosion | - | 0.9391 | 93.91% |
| Ames mutagenesis | - | 0.6244 | 62.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6016 | 60.16% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.6903 | 69.03% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.7555 | 75.55% |
| Acute Oral Toxicity (c) | I | 0.7560 | 75.60% |
| Estrogen receptor binding | + | 0.7785 | 77.85% |
| Androgen receptor binding | + | 0.7592 | 75.92% |
| Thyroid receptor binding | - | 0.4909 | 49.09% |
| Glucocorticoid receptor binding | + | 0.6710 | 67.10% |
| Aromatase binding | + | 0.5353 | 53.53% |
| PPAR gamma | + | 0.5557 | 55.57% |
| Honey bee toxicity | - | 0.7881 | 78.81% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9951 | 99.51% |
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 | 98.74% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.09% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.46% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.32% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.31% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.66% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.14% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.07% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.98% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.99% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.68% | 100.00% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 85.50% | 87.16% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.21% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.40% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.02% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.55% | 95.93% |
| CHEMBL5028 | O14672 | ADAM10 | 82.40% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.26% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.70% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163186431 |
| LOTUS | LTS0248159 |
| wikiData | Q105136860 |