10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 19babfc7-a2c4-4efb-a46c-b724db8d8863 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | 10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(C)CC=CC(C)C1CCC2C1(CC=C3C2=CC=C4C3(CCC(C4)O)C)C |
| SMILES (Isomeric) | CC(C)CC=CC(C)C1CCC2C1(CC=C3C2=CC=C4C3(CCC(C4)O)C)C |
| InChI | InChI=1S/C27H40O/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/h6,8-10,14,18-19,21,23-24,28H,7,11-13,15-17H2,1-5H3 |
| InChI Key | GNRJJEDFWQMQOM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H40O |
| Molecular Weight | 380.60 g/mol |
| Exact Mass | 380.307915895 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 7.00 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/97d19ae0-85cf-11ee-a630-efbd2756f7e3.jpg "2D Structure of 10,13-dimethyl-17-(6-methylhept-3-en-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 | + | 0.6874 | 68.74% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4852 | 48.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7296 | 72.96% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9524 | 95.24% |
| P-glycoprotein inhibitior | + | 0.6935 | 69.35% |
| P-glycoprotein substrate | + | 0.5364 | 53.64% |
| CYP3A4 substrate | + | 0.6351 | 63.51% |
| CYP2C9 substrate | - | 0.8255 | 82.55% |
| CYP2D6 substrate | - | 0.7567 | 75.67% |
| 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 | + | 0.4700 | 47.00% |
| CYP inhibitory promiscuity | - | 0.6721 | 67.21% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5893 | 58.93% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9747 | 97.47% |
| Skin irritation | + | 0.5815 | 58.15% |
| Skin corrosion | - | 0.9537 | 95.37% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7038 | 70.38% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5274 | 52.74% |
| skin sensitisation | + | 0.6565 | 65.65% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7458 | 74.58% |
| Acute Oral Toxicity (c) | I | 0.5508 | 55.08% |
| Estrogen receptor binding | + | 0.8241 | 82.41% |
| Androgen receptor binding | + | 0.6994 | 69.94% |
| Thyroid receptor binding | + | 0.7861 | 78.61% |
| Glucocorticoid receptor binding | + | 0.7465 | 74.65% |
| Aromatase binding | - | 0.5348 | 53.48% |
| PPAR gamma | + | 0.5825 | 58.25% |
| Honey bee toxicity | - | 0.7891 | 78.91% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.45% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.29% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.06% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.11% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.86% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.56% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.13% | 89.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.09% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.83% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.36% | 95.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.07% | 98.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.75% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.90% | 89.34% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.74% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.69% | 93.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.13% | 93.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.87% | 93.31% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.53% | 97.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74051306 |
| LOTUS | LTS0037384 |
| wikiData | Q105013188 |