10,13-dimethyl-17-(5-methylhex-3-en-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 66576e76-9792-4708-9184-7b6c4fcc135d |
| 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)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H40O/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/h6-9,17-18,20,22-24,27H,10-16H2,1-5H3 |
| InChI Key | JLMUUJZJXDLYNO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H40O |
| Molecular Weight | 368.60 g/mol |
| Exact Mass | 368.307915895 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 6.69 |
| 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)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/da9a3f00-815c-11ee-9469-e3d4e380093d.jpg "2D Structure of 10,13-dimethyl-17-(5-methylhex-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 | + | 0.7185 | 71.85% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4902 | 49.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.5985 | 59.85% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7751 | 77.51% |
| P-glycoprotein inhibitior | - | 0.5531 | 55.31% |
| P-glycoprotein substrate | - | 0.5992 | 59.92% |
| CYP3A4 substrate | + | 0.6201 | 62.01% |
| CYP2C9 substrate | - | 0.8255 | 82.55% |
| CYP2D6 substrate | - | 0.7567 | 75.67% |
| 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 | - | 0.7831 | 78.31% |
| CYP inhibitory promiscuity | - | 0.7895 | 78.95% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5233 | 52.33% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9852 | 98.52% |
| Skin irritation | + | 0.6637 | 66.37% |
| Skin corrosion | - | 0.9564 | 95.64% |
| Ames mutagenesis | - | 0.7954 | 79.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7388 | 73.88% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5667 | 56.67% |
| skin sensitisation | + | 0.6508 | 65.08% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8110 | 81.10% |
| Acute Oral Toxicity (c) | I | 0.5416 | 54.16% |
| Estrogen receptor binding | + | 0.8338 | 83.38% |
| Androgen receptor binding | + | 0.6244 | 62.44% |
| Thyroid receptor binding | + | 0.7541 | 75.41% |
| Glucocorticoid receptor binding | + | 0.7184 | 71.84% |
| Aromatase binding | - | 0.6707 | 67.07% |
| PPAR gamma | - | 0.6476 | 64.76% |
| Honey bee toxicity | - | 0.8691 | 86.91% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| 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 | 96.02% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.98% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.26% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.54% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.50% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.58% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.79% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.28% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.88% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.75% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.74% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.84% | 97.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.84% | 85.30% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.66% | 90.71% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.76% | 99.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72326796 |
| LOTUS | LTS0098697 |
| wikiData | Q105130914 |