10,13-dimethyl-17-(5-methylhept-3-en-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 2383045b-d99d-4ab0-a080-04a359eb84a1 |
| 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)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H42O/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/h7-10,18-19,21,23-25,28H,6,11-17H2,1-5H3 |
| InChI Key | MNROHYHANPHBJO-UHFFFAOYSA-N |
| Popularity | 0 references 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 | 7.20 |
| Atomic LogP (AlogP) | 7.08 |
| 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)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/53e3e7a0-8544-11ee-8048-41e159ee524d.jpg "2D Structure of 10,13-dimethyl-17-(5-methylhept-3-en-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7061 | 70.61% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.5549 | 55.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.6342 | 63.42% |
| OATP1B3 inhibitior | + | 0.9853 | 98.53% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8928 | 89.28% |
| P-glycoprotein inhibitior | - | 0.4466 | 44.66% |
| P-glycoprotein substrate | - | 0.5318 | 53.18% |
| CYP3A4 substrate | + | 0.6180 | 61.80% |
| CYP2C9 substrate | - | 0.8255 | 82.55% |
| CYP2D6 substrate | - | 0.7567 | 75.67% |
| CYP3A4 inhibition | - | 0.7780 | 77.80% |
| CYP2C9 inhibition | - | 0.9029 | 90.29% |
| CYP2C19 inhibition | - | 0.8791 | 87.91% |
| CYP2D6 inhibition | - | 0.9331 | 93.31% |
| CYP1A2 inhibition | - | 0.9136 | 91.36% |
| CYP2C8 inhibition | - | 0.6938 | 69.38% |
| CYP inhibitory promiscuity | - | 0.5761 | 57.61% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5422 | 54.22% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9829 | 98.29% |
| Skin irritation | + | 0.5531 | 55.31% |
| Skin corrosion | - | 0.9493 | 94.93% |
| Ames mutagenesis | - | 0.8186 | 81.86% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7835 | 78.35% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5542 | 55.42% |
| skin sensitisation | + | 0.5833 | 58.33% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8755 | 87.55% |
| Acute Oral Toxicity (c) | III | 0.4626 | 46.26% |
| Estrogen receptor binding | + | 0.8531 | 85.31% |
| Androgen receptor binding | + | 0.6523 | 65.23% |
| Thyroid receptor binding | + | 0.7160 | 71.60% |
| Glucocorticoid receptor binding | + | 0.7303 | 73.03% |
| Aromatase binding | - | 0.6536 | 65.36% |
| PPAR gamma | - | 0.5676 | 56.76% |
| Honey bee toxicity | - | 0.8395 | 83.95% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9885 | 98.85% |
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 | 97.58% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.75% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.22% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.29% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.12% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.77% | 91.11% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 89.84% | 99.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.83% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.83% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.80% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.54% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.51% | 100.00% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 85.46% | 89.92% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.30% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.83% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.70% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.78% | 93.56% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 81.34% | 88.81% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73782176 |
| LOTUS | LTS0245039 |
| wikiData | Q105168545 |