(3S,5S,8R,9R,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
| Internal ID | 5821b516-115a-45da-82c9-3d1f3643cc84 |
| 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)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H48O/c1-17(2)18(3)6-7-19(4)25-12-13-26-24-10-8-20-16-21(28)9-11-22(20)23(24)14-15-27(25,26)5/h17-26,28H,6-16H2,1-5H3/t18-,19-,20+,21+,22+,23-,24-,25-,26+,27-/m1/s1 |
| InChI Key | XJAKKBZFGVDBEY-XDFSPWDQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H48O |
| Molecular Weight | 388.70 g/mol |
| Exact Mass | 388.370516150 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.20 |
| Atomic LogP (AlogP) | 7.32 |
| 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)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-13-methyl-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/2023/11/10f54fc0-876d-11ee-96bf-5364401824e8.jpg "2D Structure of (3S,5S,8R,9R,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-13-methyl-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 | + | 0.5454 | 54.54% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4739 | 47.39% |
| OATP2B1 inhibitior | - | 0.7238 | 72.38% |
| OATP1B1 inhibitior | + | 0.8536 | 85.36% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7204 | 72.04% |
| P-glycoprotein inhibitior | - | 0.6965 | 69.65% |
| P-glycoprotein substrate | - | 0.5651 | 56.51% |
| CYP3A4 substrate | + | 0.7136 | 71.36% |
| 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 | - | 0.8451 | 84.51% |
| 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 | - | 0.8461 | 84.61% |
| Skin irritation | + | 0.6400 | 64.00% |
| Skin corrosion | - | 0.8949 | 89.49% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5886 | 58.86% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5338 | 53.38% |
| skin sensitisation | + | 0.6362 | 63.62% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8554 | 85.54% |
| Acute Oral Toxicity (c) | III | 0.8331 | 83.31% |
| Estrogen receptor binding | + | 0.7909 | 79.09% |
| Androgen receptor binding | + | 0.7739 | 77.39% |
| Thyroid receptor binding | + | 0.6830 | 68.30% |
| Glucocorticoid receptor binding | + | 0.7254 | 72.54% |
| Aromatase binding | + | 0.5715 | 57.15% |
| PPAR gamma | - | 0.5080 | 50.80% |
| Honey bee toxicity | - | 0.6305 | 63.05% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| 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 | 97.67% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.33% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.47% | 95.93% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 94.64% | 95.58% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.11% | 90.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.09% | 96.61% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 90.13% | 98.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.53% | 97.09% |
| CHEMBL238 | Q01959 | Dopamine transporter | 88.67% | 95.88% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.69% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.60% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.50% | 90.71% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 83.58% | 94.78% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.67% | 97.93% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.66% | 96.38% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.34% | 96.43% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.22% | 98.05% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.77% | 96.47% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.51% | 92.78% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.27% | 97.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.89% | 92.88% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.79% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.59% | 100.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.07% | 95.00% |
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 | 162865992 |
| LOTUS | LTS0217174 |
| wikiData | Q105328822 |