[(3S)-5-[(1R,4aS,6R,7S,8aS)-7-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] acetate
| Internal ID | 338c67a3-f6eb-40c4-a957-2add1e19e909 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(3S)-5-[(1R,4aS,6R,7S,8aS)-7-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H40O5/c1-15(12-13-28-17(3)25)8-10-19-16(2)9-11-21-23(5,6)22(27)20(29-18(4)26)14-24(19,21)7/h9,15,19-22,27H,8,10-14H2,1-7H3/t15-,19+,20-,21+,22-,24-/m0/s1 |
| InChI Key | WWVYCXGWNHHXOT-KZGVOXOPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H40O5 |
| Molecular Weight | 408.60 g/mol |
| Exact Mass | 408.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.67 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(3S)-5-[(1R,4aS,6R,7S,8aS)-7-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/22ed8cf0-8758-11ee-9922-c7f398062a3b.jpg "2D Structure of [(3S)-5-[(1R,4aS,6R,7S,8aS)-7-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9883 | 98.83% |
| Caco-2 | - | 0.5379 | 53.79% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.9303 | 93.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9096 | 90.96% |
| OATP1B3 inhibitior | + | 0.8169 | 81.69% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5141 | 51.41% |
| BSEP inhibitior | + | 0.6447 | 64.47% |
| P-glycoprotein inhibitior | - | 0.5316 | 53.16% |
| P-glycoprotein substrate | - | 0.6675 | 66.75% |
| CYP3A4 substrate | + | 0.6585 | 65.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8465 | 84.65% |
| CYP3A4 inhibition | - | 0.7961 | 79.61% |
| CYP2C9 inhibition | - | 0.7726 | 77.26% |
| CYP2C19 inhibition | - | 0.8838 | 88.38% |
| CYP2D6 inhibition | - | 0.9368 | 93.68% |
| CYP1A2 inhibition | - | 0.8454 | 84.54% |
| CYP2C8 inhibition | - | 0.7779 | 77.79% |
| CYP inhibitory promiscuity | - | 0.8599 | 85.99% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6644 | 66.44% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.9460 | 94.60% |
| Skin irritation | - | 0.5384 | 53.84% |
| Skin corrosion | - | 0.9763 | 97.63% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5341 | 53.41% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6389 | 63.89% |
| skin sensitisation | - | 0.7829 | 78.29% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.4928 | 49.28% |
| Acute Oral Toxicity (c) | III | 0.6123 | 61.23% |
| Estrogen receptor binding | + | 0.6106 | 61.06% |
| Androgen receptor binding | - | 0.5336 | 53.36% |
| Thyroid receptor binding | + | 0.6177 | 61.77% |
| Glucocorticoid receptor binding | + | 0.7612 | 76.12% |
| Aromatase binding | - | 0.5435 | 54.35% |
| PPAR gamma | - | 0.4877 | 48.77% |
| Honey bee toxicity | - | 0.8014 | 80.14% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6050 | 60.50% |
| Fish aquatic toxicity | + | 0.9973 | 99.73% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.72% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.58% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.80% | 94.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.63% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.09% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.01% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.47% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.88% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.74% | 95.89% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.94% | 94.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.65% | 100.00% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 84.52% | 91.65% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.54% | 94.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.09% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.54% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.22% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.97% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.56% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.37% | 91.19% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.08% | 94.97% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.06% | 95.56% |
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 | 162878630 |
| LOTUS | LTS0016934 |
| wikiData | Q105314378 |