4beta-Methyl-15-oxa-14beta-androstane-7-ene-4alpha-hydroxyl
| Internal ID | 206fbac9-0529-4d8e-b579-d43fa9b0bf4f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids |
| IUPAC Name | (3aS,5aR,6R,9aR,9bR,11aR)-6,9a,11a-trimethyl-2,3a,5,5a,7,8,9,9b,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-6-ol |
| SMILES (Canonical) | CC12CCC3C(=CCC4C3(CCCC4(C)O)C)C1OCC2 |
| SMILES (Isomeric) | C[C@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CCC[C@@]4(C)O)C)[C@H]1OCC2 |
| InChI | InChI=1S/C19H30O2/c1-17-10-7-14-13(16(17)21-12-11-17)5-6-15-18(14,2)8-4-9-19(15,3)20/h5,14-16,20H,4,6-12H2,1-3H3/t14-,15+,16+,17+,18+,19+/m0/s1 |
| InChI Key | FWTKVIBNWCLLSZ-DOQFWFFUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H30O2 |
| Molecular Weight | 290.40 g/mol |
| Exact Mass | 290.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 4.08 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 4beta-methyl-15-oxa-14beta-androstane-7-ene-4alpha-hydroxyl |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8421 | 84.21% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5264 | 52.64% |
| OATP2B1 inhibitior | - | 0.8543 | 85.43% |
| OATP1B1 inhibitior | + | 0.8876 | 88.76% |
| OATP1B3 inhibitior | + | 0.9770 | 97.70% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.6220 | 62.20% |
| P-glycoprotein inhibitior | - | 0.8768 | 87.68% |
| P-glycoprotein substrate | - | 0.8884 | 88.84% |
| CYP3A4 substrate | + | 0.5881 | 58.81% |
| CYP2C9 substrate | - | 0.5701 | 57.01% |
| CYP2D6 substrate | - | 0.7630 | 76.30% |
| CYP3A4 inhibition | - | 0.7960 | 79.60% |
| CYP2C9 inhibition | - | 0.7666 | 76.66% |
| CYP2C19 inhibition | - | 0.6162 | 61.62% |
| CYP2D6 inhibition | - | 0.8960 | 89.60% |
| CYP1A2 inhibition | - | 0.7573 | 75.73% |
| CYP2C8 inhibition | - | 0.7019 | 70.19% |
| CYP inhibitory promiscuity | - | 0.8150 | 81.50% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4923 | 49.23% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.9444 | 94.44% |
| Skin irritation | - | 0.6357 | 63.57% |
| Skin corrosion | - | 0.9574 | 95.74% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4720 | 47.20% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.6385 | 63.85% |
| skin sensitisation | - | 0.7268 | 72.68% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6351 | 63.51% |
| Acute Oral Toxicity (c) | III | 0.6526 | 65.26% |
| Estrogen receptor binding | + | 0.6415 | 64.15% |
| Androgen receptor binding | - | 0.5796 | 57.96% |
| Thyroid receptor binding | + | 0.6065 | 60.65% |
| Glucocorticoid receptor binding | + | 0.6240 | 62.40% |
| Aromatase binding | - | 0.6548 | 65.48% |
| PPAR gamma | - | 0.6524 | 65.24% |
| Honey bee toxicity | - | 0.9317 | 93.17% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9258 | 92.58% |
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 | 97.15% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.54% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.56% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.69% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.65% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.62% | 100.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.16% | 85.11% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.13% | 92.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.04% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.73% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.82% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.65% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139586765 |
| LOTUS | LTS0235780 |
| wikiData | Q77513929 |