(2S,3S,4E,6E)-7-[(1aR,2aR,5R,6S,6aR,7aS)-5-[(Z)-but-2-en-2-yl]-1a,4-dimethyl-2a,5,6,6a,7,7a-hexahydro-2H-naphtho[6,7-b]oxiren-6-yl]-2,4-dimethylhepta-4,6-diene-1,3-diol
| Internal ID | 7d577090-b91f-4575-8cd5-64086bb83943 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (2S,3S,4E,6E)-7-[(1aR,2aR,5R,6S,6aR,7aS)-5-[(Z)-but-2-en-2-yl]-1a,4-dimethyl-2a,5,6,6a,7,7a-hexahydro-2H-naphtho[6,7-b]oxiren-6-yl]-2,4-dimethylhepta-4,6-diene-1,3-diol |
| SMILES (Canonical) | CC=C(C)C1C(C2CC3C(O3)(CC2C=C1C)C)C=CC=C(C)C(C(C)CO)O |
| SMILES (Isomeric) | C/C=C(/C)\[C@H]1[C@H]([C@@H]2C[C@H]3[C@](O3)(C[C@H]2C=C1C)C)/C=C/C=C(\C)/[C@H]([C@@H](C)CO)O |
| InChI | InChI=1S/C25H38O3/c1-7-15(2)23-17(4)11-19-13-25(6)22(28-25)12-21(19)20(23)10-8-9-16(3)24(27)18(5)14-26/h7-11,18-24,26-27H,12-14H2,1-6H3/b10-8+,15-7-,16-9+/t18-,19+,20-,21+,22-,23+,24+,25+/m0/s1 |
| InChI Key | GFWFAUYHNUGQAD-IPVGXAELSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H38O3 |
| Molecular Weight | 386.60 g/mol |
| Exact Mass | 386.28209507 g/mol |
| Topological Polar Surface Area (TPSA) | 53.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.82 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4E,6E)-7-[(1aR,2aR,5R,6S,6aR,7aS)-5-[(Z)-but-2-en-2-yl]-1a,4-dimethyl-2a,5,6,6a,7,7a-hexahydro-2H-naphtho[6,7-b]oxiren-6-yl]-2,4-dimethylhepta-4,6-diene-1,3-diol](https://plantaedb.com/storage/docs/compounds/2023/11/fed5be10-8641-11ee-b9f5-2f406e0d788d.jpg "2D Structure of (2S,3S,4E,6E)-7-[(1aR,2aR,5R,6S,6aR,7aS)-5-[(Z)-but-2-en-2-yl]-1a,4-dimethyl-2a,5,6,6a,7,7a-hexahydro-2H-naphtho[6,7-b]oxiren-6-yl]-2,4-dimethylhepta-4,6-diene-1,3-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9801 | 98.01% |
| Caco-2 | + | 0.5252 | 52.52% |
| Blood Brain Barrier | + | 0.7635 | 76.35% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.4451 | 44.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8548 | 85.48% |
| OATP1B3 inhibitior | + | 0.9414 | 94.14% |
| MATE1 inhibitior | - | 0.9812 | 98.12% |
| OCT2 inhibitior | - | 0.8817 | 88.17% |
| BSEP inhibitior | + | 0.6876 | 68.76% |
| P-glycoprotein inhibitior | - | 0.6244 | 62.44% |
| P-glycoprotein substrate | + | 0.5959 | 59.59% |
| CYP3A4 substrate | + | 0.6343 | 63.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7744 | 77.44% |
| CYP3A4 inhibition | - | 0.7763 | 77.63% |
| CYP2C9 inhibition | - | 0.6966 | 69.66% |
| CYP2C19 inhibition | - | 0.6912 | 69.12% |
| CYP2D6 inhibition | - | 0.9195 | 91.95% |
| CYP1A2 inhibition | - | 0.6790 | 67.90% |
| CYP2C8 inhibition | - | 0.6458 | 64.58% |
| CYP inhibitory promiscuity | - | 0.5429 | 54.29% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6469 | 64.69% |
| Eye corrosion | - | 0.9811 | 98.11% |
| Eye irritation | - | 0.9720 | 97.20% |
| Skin irritation | - | 0.7635 | 76.35% |
| Skin corrosion | - | 0.9523 | 95.23% |
| Ames mutagenesis | - | 0.5478 | 54.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8039 | 80.39% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5196 | 51.96% |
| skin sensitisation | - | 0.7159 | 71.59% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7150 | 71.50% |
| Acute Oral Toxicity (c) | III | 0.5251 | 52.51% |
| Estrogen receptor binding | + | 0.8511 | 85.11% |
| Androgen receptor binding | + | 0.6210 | 62.10% |
| Thyroid receptor binding | + | 0.7293 | 72.93% |
| Glucocorticoid receptor binding | + | 0.6559 | 65.59% |
| Aromatase binding | + | 0.6462 | 64.62% |
| PPAR gamma | + | 0.5845 | 58.45% |
| Honey bee toxicity | - | 0.8021 | 80.21% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.9601 | 96.01% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.14% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.90% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.67% | 85.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.08% | 97.79% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.78% | 89.63% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.38% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.96% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.78% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.42% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.29% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.44% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.29% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.12% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101682058 |
| LOTUS | LTS0216130 |
| wikiData | Q105007835 |