[(1S,2S,4aS,8aS)-2-acetyloxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate
| Internal ID | 8c996c06-faa9-47c0-90a7-5ed674c08d4e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | [(1S,2S,4aS,8aS)-2-acetyloxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H30O4/c1-12(19)21-11-14-15(22-13(2)20)7-8-16-17(3,4)9-6-10-18(14,16)5/h14-16H,6-11H2,1-5H3/t14-,15-,16-,18+/m0/s1 |
| InChI Key | OQQKGRMBCSOPSZ-NBOOPKSLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H30O4 |
| Molecular Weight | 310.40 g/mol |
| Exact Mass | 310.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.72 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,4aS,8aS)-2-acetyloxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4d8472f0-8149-11ee-ac0e-8d6f2bdb0c62.jpg "2D Structure of [(1S,2S,4aS,8aS)-2-acetyloxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9914 | 99.14% |
| Caco-2 | + | 0.7373 | 73.73% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8703 | 87.03% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.9112 | 91.12% |
| OATP1B3 inhibitior | + | 0.9532 | 95.32% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.7421 | 74.21% |
| P-glycoprotein inhibitior | - | 0.5835 | 58.35% |
| P-glycoprotein substrate | - | 0.9202 | 92.02% |
| CYP3A4 substrate | + | 0.6307 | 63.07% |
| CYP2C9 substrate | - | 0.7965 | 79.65% |
| CYP2D6 substrate | - | 0.8507 | 85.07% |
| CYP3A4 inhibition | - | 0.8601 | 86.01% |
| CYP2C9 inhibition | - | 0.7031 | 70.31% |
| CYP2C19 inhibition | - | 0.8265 | 82.65% |
| CYP2D6 inhibition | - | 0.9651 | 96.51% |
| CYP1A2 inhibition | - | 0.8640 | 86.40% |
| CYP2C8 inhibition | - | 0.6454 | 64.54% |
| CYP inhibitory promiscuity | - | 0.9224 | 92.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5908 | 59.08% |
| Eye corrosion | - | 0.9794 | 97.94% |
| Eye irritation | - | 0.6700 | 67.00% |
| Skin irritation | - | 0.7650 | 76.50% |
| Skin corrosion | - | 0.9749 | 97.49% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4746 | 47.46% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6299 | 62.99% |
| skin sensitisation | - | 0.8474 | 84.74% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5247 | 52.47% |
| Acute Oral Toxicity (c) | III | 0.7490 | 74.90% |
| Estrogen receptor binding | + | 0.7993 | 79.93% |
| Androgen receptor binding | - | 0.6090 | 60.90% |
| Thyroid receptor binding | + | 0.6108 | 61.08% |
| Glucocorticoid receptor binding | - | 0.5492 | 54.92% |
| Aromatase binding | - | 0.6346 | 63.46% |
| PPAR gamma | - | 0.5415 | 54.15% |
| Honey bee toxicity | - | 0.8665 | 86.65% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6455 | 64.55% |
| Fish aquatic toxicity | + | 0.9942 | 99.42% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.02% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.31% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.05% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.86% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.58% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.52% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.11% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.19% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.94% | 93.04% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.89% | 95.50% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.01% | 95.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.06% | 96.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.14% | 82.69% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.87% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.85% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.71% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.32% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10591062 |
| LOTUS | LTS0270016 |
| wikiData | Q105197112 |