[(1S,4aS,8S,8aS)-8-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate
| Internal ID | 0fc7d8f4-a8a1-4c68-a0bc-33e421314cda |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | [(1S,4aS,8S,8aS)-8-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H30O4/c1-12-7-8-16-18(4,5)10-9-17(23-14(3)21)19(16,6)15(12)11-22-13(2)20/h15-17H,1,7-11H2,2-6H3/t15-,16-,17-,19+/m0/s1 |
| InChI Key | NHDDMNAEKMWBCS-LSTDLKDCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H30O4 |
| Molecular Weight | 322.40 g/mol |
| Exact Mass | 322.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.89 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1S,4aS,8S,8aS)-8-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e8f81620-8616-11ee-8954-cbe36382871e.jpg "2D Structure of [(1S,4aS,8S,8aS)-8-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | + | 0.8739 | 87.39% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8702 | 87.02% |
| OATP2B1 inhibitior | - | 0.8619 | 86.19% |
| OATP1B1 inhibitior | + | 0.8785 | 87.85% |
| OATP1B3 inhibitior | + | 0.7930 | 79.30% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.6359 | 63.59% |
| P-glycoprotein inhibitior | - | 0.5074 | 50.74% |
| P-glycoprotein substrate | - | 0.8940 | 89.40% |
| CYP3A4 substrate | + | 0.6415 | 64.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| CYP3A4 inhibition | - | 0.6422 | 64.22% |
| CYP2C9 inhibition | - | 0.7787 | 77.87% |
| CYP2C19 inhibition | - | 0.7465 | 74.65% |
| CYP2D6 inhibition | - | 0.9348 | 93.48% |
| CYP1A2 inhibition | - | 0.8388 | 83.88% |
| CYP2C8 inhibition | - | 0.6262 | 62.62% |
| CYP inhibitory promiscuity | - | 0.7719 | 77.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5965 | 59.65% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.7053 | 70.53% |
| Skin irritation | - | 0.5868 | 58.68% |
| Skin corrosion | - | 0.9802 | 98.02% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7091 | 70.91% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.6392 | 63.92% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.6405 | 64.05% |
| Acute Oral Toxicity (c) | III | 0.8457 | 84.57% |
| Estrogen receptor binding | + | 0.6693 | 66.93% |
| Androgen receptor binding | + | 0.5731 | 57.31% |
| Thyroid receptor binding | + | 0.5765 | 57.65% |
| Glucocorticoid receptor binding | + | 0.6327 | 63.27% |
| Aromatase binding | - | 0.5930 | 59.30% |
| PPAR gamma | + | 0.5495 | 54.95% |
| Honey bee toxicity | - | 0.8445 | 84.45% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6055 | 60.55% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.06% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.96% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.54% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.64% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.64% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.50% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.39% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.21% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.93% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.31% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.38% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 81.20% | 97.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.19% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.84% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.65% | 94.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.41% | 91.07% |
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 | 163050244 |
| LOTUS | LTS0011763 |
| wikiData | Q105179317 |