10,13-dimethyl-17-(5-methylhex-3-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 3ba28d46-fa83-4f27-9096-8b098e24715c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 3-hydroxysteroids |
| IUPAC Name | 10,13-dimethyl-17-(5-methylhex-3-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(C)C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C |
| SMILES (Isomeric) | CC(C)C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C |
| InChI | InChI=1S/C26H42O/c1-17(2)6-7-18(3)22-10-11-23-21-9-8-19-16-20(27)12-14-25(19,4)24(21)13-15-26(22,23)5/h6-8,17-18,20-24,27H,9-16H2,1-5H3 |
| InChI Key | BKWBRNDZAJHCMT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H42O |
| Molecular Weight | 370.60 g/mol |
| Exact Mass | 370.323565959 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 6.77 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 10,13-dimethyl-17-(5-methylhex-3-en-2-yl)-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/2023/11/37f56380-7f2b-11ee-be19-cd49bde39d6c.jpg "2D Structure of 10,13-dimethyl-17-(5-methylhex-3-en-2-yl)-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 | + | 0.6591 | 65.91% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4902 | 49.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9180 | 91.80% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7210 | 72.10% |
| P-glycoprotein inhibitior | - | 0.5435 | 54.35% |
| P-glycoprotein substrate | + | 0.6192 | 61.92% |
| CYP3A4 substrate | + | 0.7167 | 71.67% |
| CYP2C9 substrate | - | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.7147 | 71.47% |
| CYP3A4 inhibition | - | 0.8916 | 89.16% |
| CYP2C9 inhibition | - | 0.9071 | 90.71% |
| CYP2C19 inhibition | - | 0.9025 | 90.25% |
| CYP2D6 inhibition | - | 0.9478 | 94.78% |
| CYP1A2 inhibition | - | 0.9140 | 91.40% |
| CYP2C8 inhibition | - | 0.5801 | 58.01% |
| CYP inhibitory promiscuity | - | 0.7895 | 78.95% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5233 | 52.33% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9772 | 97.72% |
| Skin irritation | + | 0.6637 | 66.37% |
| Skin corrosion | - | 0.9564 | 95.64% |
| Ames mutagenesis | - | 0.8644 | 86.44% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7114 | 71.14% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6577 | 65.77% |
| skin sensitisation | + | 0.6508 | 65.08% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8535 | 85.35% |
| Acute Oral Toxicity (c) | I | 0.5416 | 54.16% |
| Estrogen receptor binding | + | 0.8709 | 87.09% |
| Androgen receptor binding | + | 0.8111 | 81.11% |
| Thyroid receptor binding | + | 0.7072 | 70.72% |
| Glucocorticoid receptor binding | + | 0.7484 | 74.84% |
| Aromatase binding | - | 0.6042 | 60.42% |
| PPAR gamma | - | 0.6191 | 61.91% |
| Honey bee toxicity | - | 0.7753 | 77.53% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9865 | 98.65% |
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 | 96.82% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.55% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.02% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.31% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.24% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.54% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.51% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.77% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.64% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.41% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.19% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.07% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.05% | 97.25% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 84.80% | 98.35% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.96% | 85.30% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.79% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.86% | 96.43% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.65% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.13% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 544527 |
| LOTUS | LTS0260246 |
| wikiData | Q103816825 |