10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 0375395e-c5a8-4e56-a57f-47c93c89e1bb |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(C)CCCC(C)C1CCC2C1(CC=C3C2=CC=C4C3(CCC(C4)O)C)C |
| SMILES (Isomeric) | CC(C)CCCC(C)C1CCC2C1(CC=C3C2=CC=C4C3(CCC(C4)O)C)C |
| InChI | InChI=1S/C27H42O/c1-18(2)7-6-8-19(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/h9-10,14,18-19,21,23-24,28H,6-8,11-13,15-17H2,1-5H3 |
| InChI Key | YQYYDLWKDGKMKI-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H42O |
| Molecular Weight | 382.60 g/mol |
| Exact Mass | 382.323565959 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 7.23 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/cholesta-57911-trien-3beta-ol.jpg "2D Structure of 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8075 | 80.75% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4852 | 48.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8811 | 88.11% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9184 | 91.84% |
| P-glycoprotein inhibitior | + | 0.5896 | 58.96% |
| P-glycoprotein substrate | + | 0.7481 | 74.81% |
| CYP3A4 substrate | + | 0.6424 | 64.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7337 | 73.37% |
| CYP3A4 inhibition | - | 0.8638 | 86.38% |
| CYP2C9 inhibition | - | 0.9194 | 91.94% |
| CYP2C19 inhibition | - | 0.9177 | 91.77% |
| CYP2D6 inhibition | - | 0.9519 | 95.19% |
| CYP1A2 inhibition | - | 0.9355 | 93.55% |
| CYP2C8 inhibition | - | 0.6268 | 62.68% |
| CYP inhibitory promiscuity | - | 0.6721 | 67.21% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5893 | 58.93% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9811 | 98.11% |
| Skin irritation | + | 0.5815 | 58.15% |
| Skin corrosion | - | 0.9537 | 95.37% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7310 | 73.10% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5673 | 56.73% |
| skin sensitisation | + | 0.6565 | 65.65% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7757 | 77.57% |
| Acute Oral Toxicity (c) | I | 0.5508 | 55.08% |
| Estrogen receptor binding | + | 0.8958 | 89.58% |
| Androgen receptor binding | + | 0.7407 | 74.07% |
| Thyroid receptor binding | + | 0.8253 | 82.53% |
| Glucocorticoid receptor binding | + | 0.8201 | 82.01% |
| Aromatase binding | - | 0.4847 | 48.47% |
| PPAR gamma | + | 0.5806 | 58.06% |
| Honey bee toxicity | - | 0.8498 | 84.98% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9872 | 98.72% |
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 | 97.61% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.77% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.77% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.04% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.55% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.27% | 97.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.24% | 93.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.33% | 93.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.22% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.73% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.35% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.80% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.70% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.42% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.21% | 93.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.06% | 98.03% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.25% | 89.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.05% | 95.56% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.56% | 85.31% |
| 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!
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| PubChem | 610764 |
| LOTUS | LTS0161609 |
| wikiData | Q105352661 |