(5alpha)-4beta-Methyl-1,10,11,12-tetradehydro-15-norambrosane-14-ol
| Internal ID | 0ed9a906-f6fa-4593-bdc1-7d3a16a691ff |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1S,7R,8aS)-1-methyl-7-prop-1-en-2-yl-1,2,3,5,6,7,8,8a-octahydroazulen-4-yl]methanol |
| SMILES (Canonical) | CC1CCC2=C(CCC(CC12)C(=C)C)CO |
| SMILES (Isomeric) | C[C@H]1CCC2=C(CC[C@H](C[C@@H]12)C(=C)C)CO |
| InChI | InChI=1S/C15H24O/c1-10(2)12-5-6-13(9-16)14-7-4-11(3)15(14)8-12/h11-12,15-16H,1,4-9H2,2-3H3/t11-,12+,15-/m0/s1 |
| InChI Key | XDJJQGUABGVLLV-ZOWXZIJZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O |
| Molecular Weight | 220.35 g/mol |
| Exact Mass | 220.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.70 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | + | 0.7968 | 79.68% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.7952 | 79.52% |
| OATP2B1 inhibitior | - | 0.8499 | 84.99% |
| OATP1B1 inhibitior | + | 0.9162 | 91.62% |
| OATP1B3 inhibitior | + | 0.9451 | 94.51% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8568 | 85.68% |
| P-glycoprotein inhibitior | - | 0.9081 | 90.81% |
| P-glycoprotein substrate | - | 0.7381 | 73.81% |
| CYP3A4 substrate | - | 0.5103 | 51.03% |
| CYP2C9 substrate | - | 0.7919 | 79.19% |
| CYP2D6 substrate | - | 0.7119 | 71.19% |
| CYP3A4 inhibition | - | 0.8812 | 88.12% |
| CYP2C9 inhibition | - | 0.7032 | 70.32% |
| CYP2C19 inhibition | - | 0.7465 | 74.65% |
| CYP2D6 inhibition | - | 0.8820 | 88.20% |
| CYP1A2 inhibition | - | 0.6527 | 65.27% |
| CYP2C8 inhibition | - | 0.8195 | 81.95% |
| CYP inhibitory promiscuity | - | 0.8103 | 81.03% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6326 | 63.26% |
| Eye corrosion | - | 0.8895 | 88.95% |
| Eye irritation | + | 0.8652 | 86.52% |
| Skin irritation | - | 0.7168 | 71.68% |
| Skin corrosion | - | 0.9561 | 95.61% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5310 | 53.10% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6469 | 64.69% |
| skin sensitisation | + | 0.6894 | 68.94% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6895 | 68.95% |
| Acute Oral Toxicity (c) | III | 0.6829 | 68.29% |
| Estrogen receptor binding | - | 0.8546 | 85.46% |
| Androgen receptor binding | - | 0.5560 | 55.60% |
| Thyroid receptor binding | - | 0.6884 | 68.84% |
| Glucocorticoid receptor binding | - | 0.5725 | 57.25% |
| Aromatase binding | - | 0.7757 | 77.57% |
| PPAR gamma | - | 0.8552 | 85.52% |
| Honey bee toxicity | - | 0.9289 | 92.89% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9893 | 98.93% |
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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.35% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.53% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.98% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.78% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.84% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.05% | 91.49% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.43% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.56% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.13% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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