(7,8-diacetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl acetate
| Internal ID | 4183311f-31eb-4425-a5c3-f80f249a68c7 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | (7,8-diacetyloxy-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/C21H32O6/c1-12-8-9-18-20(5,6)10-17(26-14(3)23)19(27-15(4)24)21(18,7)16(12)11-25-13(2)22/h16-19H,1,8-11H2,2-7H3 |
| InChI Key | SKANFNBWTGAQPT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O6 |
| Molecular Weight | 380.50 g/mol |
| Exact Mass | 380.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.43 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | + | 0.6956 | 69.56% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8734 | 87.34% |
| OATP2B1 inhibitior | - | 0.8649 | 86.49% |
| OATP1B1 inhibitior | + | 0.9051 | 90.51% |
| OATP1B3 inhibitior | + | 0.8489 | 84.89% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.5970 | 59.70% |
| P-glycoprotein inhibitior | + | 0.6645 | 66.45% |
| P-glycoprotein substrate | - | 0.8064 | 80.64% |
| CYP3A4 substrate | + | 0.6175 | 61.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| CYP3A4 inhibition | - | 0.6667 | 66.67% |
| CYP2C9 inhibition | - | 0.8076 | 80.76% |
| CYP2C19 inhibition | - | 0.7901 | 79.01% |
| CYP2D6 inhibition | - | 0.9332 | 93.32% |
| CYP1A2 inhibition | - | 0.8720 | 87.20% |
| CYP2C8 inhibition | - | 0.6537 | 65.37% |
| CYP inhibitory promiscuity | - | 0.8016 | 80.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5996 | 59.96% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.8142 | 81.42% |
| Skin irritation | - | 0.5888 | 58.88% |
| Skin corrosion | - | 0.9769 | 97.69% |
| Ames mutagenesis | - | 0.6764 | 67.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4426 | 44.26% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.6867 | 68.67% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6782 | 67.82% |
| Acute Oral Toxicity (c) | III | 0.6897 | 68.97% |
| Estrogen receptor binding | + | 0.7290 | 72.90% |
| Androgen receptor binding | + | 0.6059 | 60.59% |
| Thyroid receptor binding | + | 0.5874 | 58.74% |
| Glucocorticoid receptor binding | + | 0.7113 | 71.13% |
| Aromatase binding | - | 0.4886 | 48.86% |
| PPAR gamma | + | 0.6389 | 63.89% |
| Honey bee toxicity | - | 0.8398 | 83.98% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5855 | 58.55% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.17% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.06% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.76% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.51% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.24% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.34% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.67% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.20% | 94.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.31% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.52% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.60% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.20% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73798263 |
| LOTUS | LTS0015988 |
| wikiData | Q105254697 |