((1R,4aR,4bS,7R,10aR)-1,4a,7-Trimethyl-7-vinyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-1-yl)methanol
| Internal ID | 02f79ed2-6ec6-420c-8efe-ea7b92ba9e36 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl)methanol |
| SMILES (Canonical) | CC1(CCC2C(=C1)CCC3C2(CCCC3(C)CO)C)C=C |
| SMILES (Isomeric) | CC1(CCC2C(=C1)CCC3C2(CCCC3(C)CO)C)C=C |
| InChI | InChI=1S/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,13,16-17,21H,1,6-12,14H2,2-4H3 |
| InChI Key | JEOZUAHPKAVXSF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O |
| Molecular Weight | 288.50 g/mol |
| Exact Mass | 288.245315640 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.11 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| Sandaracopimaradienol |
| SCHEMBL21977551 |
| JEOZUAHPKAVXSF-UHFFFAOYSA-N |
| 8(14),15-Isopimaradien-18-ol |
| Podocarp-8(14)-en-15-ol, 7.beta.-methyl-7-vinyl- |
| Podocarp-8(14)-en-15-ol, 13.beta.-methyl-13-vinyl- |
| ((1R,4aR,4bS,7R,10aR)-1,4a,7-Trimethyl-7-vinyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-1-yl)methanol |
| 1-Phenanthrenemethanol, 7-ethenyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a,7-trimethyl-, (1R,4aR,4bS,7R,10aR)- |
| 1-Phenanthrenemethanol, 7-ethenyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a,7-trimethyl-, [1R-(1.alpha.,4a.beta.,4b.alpha.,7.alpha.,10a.alpha.)]- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | + | 0.8321 | 83.21% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.7223 | 72.23% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.8412 | 84.12% |
| OATP1B3 inhibitior | + | 0.8452 | 84.52% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7231 | 72.31% |
| P-glycoprotein inhibitior | - | 0.9125 | 91.25% |
| P-glycoprotein substrate | - | 0.8543 | 85.43% |
| CYP3A4 substrate | + | 0.5553 | 55.53% |
| CYP2C9 substrate | - | 0.7664 | 76.64% |
| CYP2D6 substrate | - | 0.7388 | 73.88% |
| CYP3A4 inhibition | - | 0.6476 | 64.76% |
| CYP2C9 inhibition | + | 0.6545 | 65.45% |
| CYP2C19 inhibition | + | 0.5254 | 52.54% |
| CYP2D6 inhibition | - | 0.8796 | 87.96% |
| CYP1A2 inhibition | - | 0.7747 | 77.47% |
| CYP2C8 inhibition | - | 0.5939 | 59.39% |
| CYP inhibitory promiscuity | - | 0.6389 | 63.89% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6376 | 63.76% |
| Eye corrosion | - | 0.9542 | 95.42% |
| Eye irritation | - | 0.9109 | 91.09% |
| Skin irritation | - | 0.7735 | 77.35% |
| Skin corrosion | - | 0.9671 | 96.71% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6645 | 66.45% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.7322 | 73.22% |
| skin sensitisation | + | 0.5701 | 57.01% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.8282 | 82.82% |
| Acute Oral Toxicity (c) | III | 0.5460 | 54.60% |
| Estrogen receptor binding | + | 0.5630 | 56.30% |
| Androgen receptor binding | + | 0.6448 | 64.48% |
| Thyroid receptor binding | + | 0.6333 | 63.33% |
| Glucocorticoid receptor binding | + | 0.7505 | 75.05% |
| Aromatase binding | - | 0.5463 | 54.63% |
| PPAR gamma | - | 0.5368 | 53.68% |
| Honey bee toxicity | - | 0.8859 | 88.59% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9958 | 99.58% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.48% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.70% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.02% | 96.09% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 91.98% | 99.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.70% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.64% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.82% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.21% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.61% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.58% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.64% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.20% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12314283 |
| LOTUS | LTS0019867 |
| wikiData | Q104253216 |