(4aR,4bS,7S,8aR,10aS)-7-ethenyl-4a-(hydroxymethyl)-1,1,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-8a-ol
| Internal ID | a7716c52-1b9c-4e74-a940-63c47a1ac659 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (4aR,4bS,7S,8aR,10aS)-7-ethenyl-4a-(hydroxymethyl)-1,1,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-8a-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H34O2/c1-5-18(4)11-7-16-19(14-21)10-6-9-17(2,3)15(19)8-12-20(16,22)13-18/h5,15-16,21-22H,1,6-14H2,2-4H3/t15-,16-,18-,19+,20+/m0/s1 |
| InChI Key | KDYKTLKRGOUZJB-FLFBIERCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O2 |
| Molecular Weight | 306.50 g/mol |
| Exact Mass | 306.255880323 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.31 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | + | 0.7121 | 71.21% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5012 | 50.12% |
| OATP2B1 inhibitior | - | 0.8543 | 85.43% |
| OATP1B1 inhibitior | + | 0.9165 | 91.65% |
| OATP1B3 inhibitior | + | 0.9267 | 92.67% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6635 | 66.35% |
| BSEP inhibitior | + | 0.6678 | 66.78% |
| P-glycoprotein inhibitior | - | 0.8905 | 89.05% |
| P-glycoprotein substrate | - | 0.9075 | 90.75% |
| CYP3A4 substrate | + | 0.5819 | 58.19% |
| CYP2C9 substrate | - | 0.5471 | 54.71% |
| CYP2D6 substrate | - | 0.7775 | 77.75% |
| CYP3A4 inhibition | - | 0.7661 | 76.61% |
| CYP2C9 inhibition | - | 0.8064 | 80.64% |
| CYP2C19 inhibition | - | 0.6622 | 66.22% |
| CYP2D6 inhibition | - | 0.9305 | 93.05% |
| CYP1A2 inhibition | - | 0.6913 | 69.13% |
| CYP2C8 inhibition | - | 0.6187 | 61.87% |
| CYP inhibitory promiscuity | - | 0.8226 | 82.26% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.7371 | 73.71% |
| Eye corrosion | - | 0.9729 | 97.29% |
| Eye irritation | - | 0.8174 | 81.74% |
| Skin irritation | - | 0.7368 | 73.68% |
| Skin corrosion | - | 0.9655 | 96.55% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7117 | 71.17% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5326 | 53.26% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6431 | 64.31% |
| Acute Oral Toxicity (c) | III | 0.8774 | 87.74% |
| Estrogen receptor binding | + | 0.6914 | 69.14% |
| Androgen receptor binding | + | 0.6002 | 60.02% |
| Thyroid receptor binding | + | 0.5411 | 54.11% |
| Glucocorticoid receptor binding | + | 0.6174 | 61.74% |
| Aromatase binding | - | 0.5310 | 53.10% |
| PPAR gamma | - | 0.5812 | 58.12% |
| Honey bee toxicity | - | 0.8503 | 85.03% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9580 | 95.80% |
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 | 97.58% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.07% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.10% | 96.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.23% | 95.50% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 87.45% | 91.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.05% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.03% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.16% | 97.09% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 83.22% | 94.50% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.81% | 97.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.81% | 95.89% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 81.78% | 97.64% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 81.32% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.21% | 94.66% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162889495 |
| LOTUS | LTS0256128 |
| wikiData | Q105139802 |