10,13-dimethyl-17-(5-methylhept-3-en-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 | 960a94bd-2924-4d9c-b595-934b7fb4f3f5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 3-hydroxysteroids |
| IUPAC Name | 10,13-dimethyl-17-(5-methylhept-3-en-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) | CCC(C)C=CC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C |
| SMILES (Isomeric) | CCC(C)C=CC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C |
| InChI | InChI=1S/C27H46O/c1-6-18(2)7-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7-8,18-25,28H,6,9-17H2,1-5H3 |
| InChI Key | MQDWBAYFXRRHRX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H46O |
| Molecular Weight | 386.70 g/mol |
| Exact Mass | 386.354866087 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.60 |
| Atomic LogP (AlogP) | 7.24 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 10,13-dimethyl-17-(5-methylhept-3-en-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/2023/11/36635210-826d-11ee-b5b9-c1e4d3961568.jpg "2D Structure of 10,13-dimethyl-17-(5-methylhept-3-en-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 | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6069 | 60.69% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.5890 | 58.90% |
| OATP2B1 inhibitior | - | 0.7255 | 72.55% |
| OATP1B1 inhibitior | - | 0.4304 | 43.04% |
| OATP1B3 inhibitior | + | 0.9643 | 96.43% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7284 | 72.84% |
| P-glycoprotein inhibitior | - | 0.5881 | 58.81% |
| P-glycoprotein substrate | - | 0.5795 | 57.95% |
| CYP3A4 substrate | + | 0.6941 | 69.41% |
| CYP2C9 substrate | - | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.7147 | 71.47% |
| CYP3A4 inhibition | - | 0.8001 | 80.01% |
| CYP2C9 inhibition | - | 0.7767 | 77.67% |
| CYP2C19 inhibition | - | 0.7306 | 73.06% |
| CYP2D6 inhibition | - | 0.9499 | 94.99% |
| CYP1A2 inhibition | - | 0.6773 | 67.73% |
| CYP2C8 inhibition | - | 0.7427 | 74.27% |
| CYP inhibitory promiscuity | - | 0.6188 | 61.88% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6246 | 62.46% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | - | 0.9546 | 95.46% |
| Skin irritation | + | 0.6125 | 61.25% |
| Skin corrosion | - | 0.9085 | 90.85% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7119 | 71.19% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6177 | 61.77% |
| skin sensitisation | + | 0.5940 | 59.40% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8985 | 89.85% |
| Acute Oral Toxicity (c) | III | 0.7152 | 71.52% |
| Estrogen receptor binding | + | 0.8773 | 87.73% |
| Androgen receptor binding | + | 0.8232 | 82.32% |
| Thyroid receptor binding | + | 0.6631 | 66.31% |
| Glucocorticoid receptor binding | + | 0.7306 | 73.06% |
| Aromatase binding | + | 0.5540 | 55.40% |
| PPAR gamma | - | 0.5301 | 53.01% |
| Honey bee toxicity | - | 0.6557 | 65.57% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9847 | 98.47% |
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 | 96.83% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.70% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.44% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.04% | 96.38% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 91.21% | 95.58% |
| CHEMBL236 | P41143 | Delta opioid receptor | 91.12% | 99.35% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 91.01% | 89.92% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 90.87% | 98.10% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.56% | 92.86% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.46% | 96.43% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.19% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.78% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.52% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.41% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.85% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.27% | 100.00% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 87.43% | 88.81% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.59% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.55% | 100.00% |
| CHEMBL268 | P43235 | Cathepsin K | 85.90% | 96.85% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 85.79% | 98.35% |
| CHEMBL238 | Q01959 | Dopamine transporter | 85.53% | 95.88% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.05% | 98.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.53% | 97.79% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.30% | 90.71% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.07% | 97.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.71% | 98.75% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.51% | 97.93% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.21% | 99.18% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.17% | 98.05% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 82.16% | 97.64% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.04% | 97.47% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.39% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73820248 |
| LOTUS | LTS0171877 |
| wikiData | Q105169928 |