(3S,5S,8R,9R,10S,13R,14S,17R)-13-methyl-17-[(2R,4R,5R)-4,5,6-trimethylheptan-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
| Internal ID | f6f71319-58c3-4ec3-837f-530e7da15cfb |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (3S,5S,8R,9R,10S,13R,14S,17R)-13-methyl-17-[(2R,4R,5R)-4,5,6-trimethylheptan-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(C)C(C)C(C)CC(C)C1CCC2C1(CCC3C2CCC4C3CCC(C4)O)C |
| SMILES (Isomeric) | C[C@H](C[C@@H](C)[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@H]3CC[C@@H](C4)O)C |
| InChI | InChI=1S/C28H50O/c1-17(2)20(5)18(3)15-19(4)26-11-12-27-25-9-7-21-16-22(29)8-10-23(21)24(25)13-14-28(26,27)6/h17-27,29H,7-16H2,1-6H3/t18-,19-,20-,21+,22+,23+,24-,25-,26-,27+,28-/m1/s1 |
| InChI Key | CMXHVJSZSBTYDB-UFMOXACDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H50O |
| Molecular Weight | 402.70 g/mol |
| Exact Mass | 402.386166214 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.50 |
| Atomic LogP (AlogP) | 7.57 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (3S,5S,8R,9R,10S,13R,14S,17R)-13-methyl-17-[(2R,4R,5R)-4,5,6-trimethylheptan-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/23407070-8560-11ee-8d74-b3d92109cec3.jpg "2D Structure of (3S,5S,8R,9R,10S,13R,14S,17R)-13-methyl-17-[(2R,4R,5R)-4,5,6-trimethylheptan-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | - | 0.5206 | 52.06% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4739 | 47.39% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.8509 | 85.09% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8555 | 85.55% |
| P-glycoprotein inhibitior | - | 0.7085 | 70.85% |
| P-glycoprotein substrate | - | 0.5226 | 52.26% |
| CYP3A4 substrate | + | 0.7060 | 70.60% |
| CYP2C9 substrate | - | 0.6165 | 61.65% |
| CYP2D6 substrate | + | 0.3527 | 35.27% |
| CYP3A4 inhibition | - | 0.9020 | 90.20% |
| CYP2C9 inhibition | - | 0.7690 | 76.90% |
| CYP2C19 inhibition | - | 0.8526 | 85.26% |
| CYP2D6 inhibition | - | 0.9708 | 97.08% |
| CYP1A2 inhibition | - | 0.7578 | 75.78% |
| CYP2C8 inhibition | - | 0.7863 | 78.63% |
| CYP inhibitory promiscuity | - | 0.8376 | 83.76% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6887 | 68.87% |
| Eye corrosion | - | 0.9744 | 97.44% |
| Eye irritation | - | 0.8369 | 83.69% |
| Skin irritation | + | 0.6400 | 64.00% |
| Skin corrosion | - | 0.8949 | 89.49% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6265 | 62.65% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5063 | 50.63% |
| skin sensitisation | + | 0.6362 | 63.62% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8361 | 83.61% |
| Acute Oral Toxicity (c) | III | 0.8331 | 83.31% |
| Estrogen receptor binding | + | 0.7954 | 79.54% |
| Androgen receptor binding | + | 0.7945 | 79.45% |
| Thyroid receptor binding | + | 0.6735 | 67.35% |
| Glucocorticoid receptor binding | + | 0.6835 | 68.35% |
| Aromatase binding | + | 0.5915 | 59.15% |
| PPAR gamma | - | 0.5287 | 52.87% |
| Honey bee toxicity | - | 0.6065 | 60.65% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9604 | 96.04% |
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 | 98.02% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.83% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.30% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.24% | 90.17% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.36% | 98.10% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.53% | 95.58% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.33% | 97.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 89.06% | 96.61% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.85% | 96.61% |
| CHEMBL268 | P43235 | Cathepsin K | 87.65% | 96.85% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.57% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.81% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.53% | 90.71% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.69% | 85.31% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 84.37% | 98.35% |
| CHEMBL238 | Q01959 | Dopamine transporter | 84.05% | 95.88% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.96% | 92.88% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.89% | 96.43% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 83.34% | 95.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.76% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.70% | 82.69% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.90% | 96.47% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.78% | 97.50% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.25% | 92.78% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 80.80% | 100.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.77% | 93.18% |
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 | 162882314 |
| LOTUS | LTS0176448 |
| wikiData | Q104965342 |