(3S,10R,13R,17R)-17-[(Z,2R)-5-(1-hydroxyethyl)-6-methylhept-4-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 9abde85b-fda3-4bc1-8784-4f145e1a05c9 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,10R,13R,17R)-17-[(Z,2R)-5-(1-hydroxyethyl)-6-methylhept-4-en-2-yl]-10,13-dimethyl-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/C29H48O2/c1-18(2)23(20(4)30)9-7-19(3)25-11-12-26-24-10-8-21-17-22(31)13-15-28(21,5)27(24)14-16-29(25,26)6/h8-9,18-20,22,24-27,30-31H,7,10-17H2,1-6H3/b23-9-/t19-,20?,22+,24?,25-,26?,27?,28+,29-/m1/s1 |
| InChI Key | IMNJVKLONREOMN-QYJYRWTKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48O2 |
| Molecular Weight | 428.70 g/mol |
| Exact Mass | 428.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 6.92 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (3S,10R,13R,17R)-17-[(Z,2R)-5-(1-hydroxyethyl)-6-methylhept-4-en-2-yl]-10,13-dimethyl-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/dd09ce80-860e-11ee-8bd6-e9b304f61589.jpg "2D Structure of (3S,10R,13R,17R)-17-[(Z,2R)-5-(1-hydroxyethyl)-6-methylhept-4-en-2-yl]-10,13-dimethyl-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 | - | 0.5427 | 54.27% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5918 | 59.18% |
| OATP2B1 inhibitior | - | 0.7242 | 72.42% |
| OATP1B1 inhibitior | + | 0.9158 | 91.58% |
| OATP1B3 inhibitior | + | 0.9717 | 97.17% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7106 | 71.06% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | + | 0.7022 | 70.22% |
| CYP3A4 substrate | + | 0.7206 | 72.06% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8517 | 85.17% |
| CYP2C9 inhibition | - | 0.9270 | 92.70% |
| CYP2C19 inhibition | - | 0.8107 | 81.07% |
| CYP2D6 inhibition | - | 0.9429 | 94.29% |
| CYP1A2 inhibition | - | 0.8907 | 89.07% |
| CYP2C8 inhibition | + | 0.5229 | 52.29% |
| CYP inhibitory promiscuity | - | 0.5193 | 51.93% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5928 | 59.28% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9495 | 94.95% |
| Skin irritation | + | 0.5398 | 53.98% |
| Skin corrosion | - | 0.9598 | 95.98% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4890 | 48.90% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5352 | 53.52% |
| skin sensitisation | + | 0.5137 | 51.37% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.9144 | 91.44% |
| Acute Oral Toxicity (c) | III | 0.6859 | 68.59% |
| Estrogen receptor binding | + | 0.8783 | 87.83% |
| Androgen receptor binding | + | 0.7634 | 76.34% |
| Thyroid receptor binding | + | 0.6612 | 66.12% |
| Glucocorticoid receptor binding | + | 0.7498 | 74.98% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.5613 | 56.13% |
| Honey bee toxicity | - | 0.7550 | 75.50% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9869 | 98.69% |
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 | 98.34% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.68% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.64% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.17% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.92% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.62% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.97% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.22% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.31% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.03% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.98% | 93.00% |
| CHEMBL240 | Q12809 | HERG | 83.89% | 89.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.63% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.92% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.14% | 96.43% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.95% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.69% | 89.05% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.15% | 85.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.05% | 93.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.75% | 92.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.55% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162976048 |
| LOTUS | LTS0268093 |
| wikiData | Q105115791 |