2-ethenyl-2,4a,8,8-tetramethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-4-ol
| Internal ID | 913248fd-28ce-45ab-a7c8-9f1a0819dae8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2-ethenyl-2,4a,8,8-tetramethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-4-ol |
| SMILES (Canonical) | CC1(CCCC2C1=CCC3C2(C(CC(C3)(C)C=C)O)C)C |
| SMILES (Isomeric) | CC1(CCCC2C1=CCC3C2(C(CC(C3)(C)C=C)O)C)C |
| InChI | InChI=1S/C20H32O/c1-6-19(4)12-14-9-10-15-16(8-7-11-18(15,2)3)20(14,5)17(21)13-19/h6,10,14,16-17,21H,1,7-9,11-13H2,2-5H3 |
| InChI Key | BSZUQZDCLPAXFZ-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 | 5.70 |
| Atomic LogP (AlogP) | 5.11 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | + | 0.8099 | 80.99% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.5954 | 59.54% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.9004 | 90.04% |
| OATP1B3 inhibitior | + | 0.9051 | 90.51% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.6030 | 60.30% |
| P-glycoprotein inhibitior | - | 0.8789 | 87.89% |
| P-glycoprotein substrate | - | 0.8632 | 86.32% |
| CYP3A4 substrate | + | 0.5825 | 58.25% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8736 | 87.36% |
| CYP2C9 inhibition | - | 0.8085 | 80.85% |
| CYP2C19 inhibition | - | 0.6636 | 66.36% |
| CYP2D6 inhibition | - | 0.9220 | 92.20% |
| CYP1A2 inhibition | - | 0.8007 | 80.07% |
| CYP2C8 inhibition | - | 0.6975 | 69.75% |
| CYP inhibitory promiscuity | - | 0.7685 | 76.85% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6021 | 60.21% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.8045 | 80.45% |
| Skin irritation | + | 0.6697 | 66.97% |
| Skin corrosion | - | 0.9229 | 92.29% |
| Ames mutagenesis | - | 0.8564 | 85.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8228 | 82.28% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5425 | 54.25% |
| skin sensitisation | + | 0.6543 | 65.43% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7164 | 71.64% |
| Acute Oral Toxicity (c) | III | 0.8897 | 88.97% |
| Estrogen receptor binding | + | 0.5300 | 53.00% |
| Androgen receptor binding | - | 0.5323 | 53.23% |
| Thyroid receptor binding | + | 0.7515 | 75.15% |
| Glucocorticoid receptor binding | + | 0.6007 | 60.07% |
| Aromatase binding | - | 0.5771 | 57.71% |
| PPAR gamma | - | 0.6401 | 64.01% |
| Honey bee toxicity | - | 0.8538 | 85.38% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9819 | 98.19% |
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 | 95.73% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.80% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.78% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.83% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.10% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.41% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.72% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.71% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.76% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.14% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.11% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162881714 |
| LOTUS | LTS0092663 |
| wikiData | Q104945484 |