(1aS,2R,3aS,7R,7aS,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2,3,3a,4,5,6,7,7b-octahydronaphtho[1,2-b]oxiren-2-ol
| Internal ID | e64deaff-286d-411e-a3d5-3c0604740c5b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1aS,2R,3aS,7R,7aS,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2,3,3a,4,5,6,7,7b-octahydronaphtho[1,2-b]oxiren-2-ol |
| SMILES (Canonical) | CC1CCCC2C1(C3C(O3)(C(C2)O)C(=C)CO)C |
| SMILES (Isomeric) | C[C@@H]1CCC[C@@H]2[C@]1([C@@H]3[C@@](O3)([C@@H](C2)O)C(=C)CO)C |
| InChI | InChI=1S/C15H24O3/c1-9-5-4-6-11-7-12(17)15(10(2)8-16)13(18-15)14(9,11)3/h9,11-13,16-17H,2,4-8H2,1,3H3/t9-,11+,12-,13-,14+,15+/m1/s1 |
| InChI Key | OPHJMMZAXAYHDF-NPEPDHPWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O3 |
| Molecular Weight | 252.35 g/mol |
| Exact Mass | 252.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 53.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 1.88 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1aS,2R,3aS,7R,7aS,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2,3,3a,4,5,6,7,7b-octahydronaphtho[1,2-b]oxiren-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/de59b4e0-862b-11ee-90bd-51a13ad26689.jpg "2D Structure of (1aS,2R,3aS,7R,7aS,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2,3,3a,4,5,6,7,7b-octahydronaphtho[1,2-b]oxiren-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9760 | 97.60% |
| Caco-2 | + | 0.6223 | 62.23% |
| Blood Brain Barrier | + | 0.6855 | 68.55% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.5017 | 50.17% |
| OATP2B1 inhibitior | - | 0.8548 | 85.48% |
| OATP1B1 inhibitior | + | 0.9238 | 92.38% |
| OATP1B3 inhibitior | + | 0.9703 | 97.03% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.6230 | 62.30% |
| BSEP inhibitior | - | 0.9395 | 93.95% |
| P-glycoprotein inhibitior | - | 0.9393 | 93.93% |
| P-glycoprotein substrate | - | 0.7313 | 73.13% |
| CYP3A4 substrate | + | 0.5697 | 56.97% |
| CYP2C9 substrate | - | 0.6171 | 61.71% |
| CYP2D6 substrate | - | 0.7439 | 74.39% |
| CYP3A4 inhibition | - | 0.7265 | 72.65% |
| CYP2C9 inhibition | - | 0.7483 | 74.83% |
| CYP2C19 inhibition | - | 0.7599 | 75.99% |
| CYP2D6 inhibition | - | 0.9169 | 91.69% |
| CYP1A2 inhibition | - | 0.7109 | 71.09% |
| CYP2C8 inhibition | - | 0.8028 | 80.28% |
| CYP inhibitory promiscuity | - | 0.8471 | 84.71% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6224 | 62.24% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.6084 | 60.84% |
| Skin irritation | - | 0.6024 | 60.24% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.8134 | 81.34% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6018 | 60.18% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5240 | 52.40% |
| skin sensitisation | - | 0.7615 | 76.15% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.5530 | 55.30% |
| Acute Oral Toxicity (c) | III | 0.5514 | 55.14% |
| Estrogen receptor binding | + | 0.7085 | 70.85% |
| Androgen receptor binding | - | 0.5915 | 59.15% |
| Thyroid receptor binding | + | 0.6510 | 65.10% |
| Glucocorticoid receptor binding | + | 0.8533 | 85.33% |
| Aromatase binding | + | 0.6524 | 65.24% |
| PPAR gamma | - | 0.7027 | 70.27% |
| Honey bee toxicity | - | 0.8971 | 89.71% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9473 | 94.73% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.61% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.82% | 91.49% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 92.21% | 97.64% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 91.40% | 98.10% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.71% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.70% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.95% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.26% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.22% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.38% | 95.38% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.18% | 96.61% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.84% | 97.93% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.83% | 92.94% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.45% | 95.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.20% | 93.04% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.14% | 96.43% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.06% | 96.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.77% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.60% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.35% | 95.89% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.91% | 98.99% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.87% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162502711 |
| LOTUS | LTS0264387 |
| wikiData | Q105196242 |