[(1R,2S,8S,8aS)-1-[(2S)-2-hydroxy-1-oxopropan-2-yl]-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
| Internal ID | 00c2ddfb-d8bf-459b-87ae-3a13cd0e9e4f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1R,2S,8S,8aS)-1-[(2S)-2-hydroxy-1-oxopropan-2-yl]-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H26O4/c1-11-6-5-7-13-8-9-14(21-12(2)19)15(17(11,13)4)16(3,20)10-18/h7,10-11,14-15,20H,5-6,8-9H2,1-4H3/t11-,14-,15+,16+,17+/m0/s1 |
| InChI Key | ZBNDWJVBOJZWDW-YHAGNCMBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H26O4 |
| Molecular Weight | 294.40 g/mol |
| Exact Mass | 294.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.64 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,8S,8aS)-1-[(2S)-2-hydroxy-1-oxopropan-2-yl]-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/075ccce0-8649-11ee-ad80-5b8364806e83.jpg "2D Structure of [(1R,2S,8S,8aS)-1-[(2S)-2-hydroxy-1-oxopropan-2-yl]-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9860 | 98.60% |
| Caco-2 | + | 0.6721 | 67.21% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8231 | 82.31% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.9031 | 90.31% |
| OATP1B3 inhibitior | + | 0.8326 | 83.26% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7271 | 72.71% |
| BSEP inhibitior | - | 0.5716 | 57.16% |
| P-glycoprotein inhibitior | - | 0.8511 | 85.11% |
| P-glycoprotein substrate | - | 0.8598 | 85.98% |
| CYP3A4 substrate | + | 0.6020 | 60.20% |
| CYP2C9 substrate | - | 0.7922 | 79.22% |
| CYP2D6 substrate | - | 0.8720 | 87.20% |
| CYP3A4 inhibition | - | 0.8150 | 81.50% |
| CYP2C9 inhibition | - | 0.9240 | 92.40% |
| CYP2C19 inhibition | - | 0.9143 | 91.43% |
| CYP2D6 inhibition | - | 0.9512 | 95.12% |
| CYP1A2 inhibition | + | 0.6174 | 61.74% |
| CYP2C8 inhibition | + | 0.5183 | 51.83% |
| CYP inhibitory promiscuity | - | 0.9580 | 95.80% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9743 | 97.43% |
| Carcinogenicity (trinary) | Non-required | 0.5906 | 59.06% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9648 | 96.48% |
| Skin irritation | + | 0.7057 | 70.57% |
| Skin corrosion | - | 0.9520 | 95.20% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7639 | 76.39% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5395 | 53.95% |
| skin sensitisation | - | 0.7941 | 79.41% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5328 | 53.28% |
| Acute Oral Toxicity (c) | III | 0.5785 | 57.85% |
| Estrogen receptor binding | + | 0.5832 | 58.32% |
| Androgen receptor binding | - | 0.5218 | 52.18% |
| Thyroid receptor binding | - | 0.4899 | 48.99% |
| Glucocorticoid receptor binding | + | 0.6810 | 68.10% |
| Aromatase binding | - | 0.6099 | 60.99% |
| PPAR gamma | - | 0.5995 | 59.95% |
| Honey bee toxicity | - | 0.7524 | 75.24% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9961 | 99.61% |
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 | 94.48% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.18% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.52% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.21% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.76% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.95% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.24% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.38% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.65% | 97.09% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.42% | 94.97% |
| CHEMBL5028 | O14672 | ADAM10 | 81.22% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.93% | 89.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.63% | 94.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.59% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.23% | 91.07% |
| 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!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163050394 |
| LOTUS | LTS0061836 |
| wikiData | Q105370724 |