(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-1-[(1S,2R,3S)-2-methyl-3-propan-2-ylcyclopropyl]propan-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 | d1ff1251-653f-4e5b-b125-0898cd058321 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives |
| IUPAC Name | (3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-1-[(1S,2R,3S)-2-methyl-3-propan-2-ylcyclopropyl]propan-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/C29H50O/c1-17(2)27-19(4)23(27)15-18(3)24-9-10-25-22-8-7-20-16-21(30)11-13-28(20,5)26(22)12-14-29(24,25)6/h17-27,30H,7-16H2,1-6H3/t18-,19-,20-,21+,22+,23+,24-,25+,26+,27+,28+,29-/m1/s1 |
| InChI Key | YQSCMUYRADBXNP-YMVKUEQYSA-N |
| Popularity | 3 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 | 9.40 |
| Atomic LogP (AlogP) | 7.57 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-1-[(1S,2R,3S)-2-methyl-3-propan-2-ylcyclopropyl]propan-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/b2cdcb10-8818-11ee-a718-711e4a04b1fb.jpg "2D Structure of (3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-1-[(1S,2R,3S)-2-methyl-3-propan-2-ylcyclopropyl]propan-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 | + | 0.9967 | 99.67% |
| Caco-2 | - | 0.5323 | 53.23% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4726 | 47.26% |
| OATP2B1 inhibitior | - | 0.5857 | 58.57% |
| OATP1B1 inhibitior | + | 0.6929 | 69.29% |
| OATP1B3 inhibitior | + | 0.9457 | 94.57% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.6880 | 68.80% |
| P-glycoprotein inhibitior | - | 0.6298 | 62.98% |
| P-glycoprotein substrate | + | 0.5971 | 59.71% |
| CYP3A4 substrate | + | 0.7178 | 71.78% |
| CYP2C9 substrate | - | 0.6165 | 61.65% |
| CYP2D6 substrate | + | 0.3527 | 35.27% |
| CYP3A4 inhibition | - | 0.8709 | 87.09% |
| CYP2C9 inhibition | - | 0.6649 | 66.49% |
| CYP2C19 inhibition | - | 0.7894 | 78.94% |
| CYP2D6 inhibition | - | 0.9638 | 96.38% |
| CYP1A2 inhibition | - | 0.6812 | 68.12% |
| CYP2C8 inhibition | - | 0.7610 | 76.10% |
| CYP inhibitory promiscuity | - | 0.8064 | 80.64% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6725 | 67.25% |
| Eye corrosion | - | 0.9750 | 97.50% |
| Eye irritation | - | 0.8513 | 85.13% |
| Skin irritation | + | 0.5992 | 59.92% |
| Skin corrosion | - | 0.8995 | 89.95% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6123 | 61.23% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5522 | 55.22% |
| skin sensitisation | + | 0.5975 | 59.75% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8679 | 86.79% |
| Acute Oral Toxicity (c) | III | 0.7835 | 78.35% |
| Estrogen receptor binding | + | 0.7893 | 78.93% |
| Androgen receptor binding | + | 0.8098 | 80.98% |
| Thyroid receptor binding | + | 0.6253 | 62.53% |
| Glucocorticoid receptor binding | + | 0.7534 | 75.34% |
| Aromatase binding | + | 0.5412 | 54.12% |
| PPAR gamma | - | 0.5458 | 54.58% |
| Honey bee toxicity | - | 0.7331 | 73.31% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9606 | 96.06% |
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 | 97.24% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.04% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.52% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.71% | 82.69% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 90.47% | 98.10% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 90.18% | 85.31% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.10% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.61% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.51% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.70% | 100.00% |
| CHEMBL204 | P00734 | Thrombin | 88.61% | 96.01% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.69% | 96.38% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.74% | 95.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.43% | 97.79% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.33% | 89.05% |
| CHEMBL238 | Q01959 | Dopamine transporter | 85.20% | 95.88% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.91% | 93.18% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.69% | 91.11% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.59% | 91.03% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.19% | 92.86% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.03% | 98.95% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 82.03% | 88.81% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.79% | 98.03% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 80.75% | 96.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.69% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.42% | 94.45% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.23% | 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 | 162959480 |
| LOTUS | LTS0067847 |
| wikiData | Q105352557 |