(7-acetyl-3,6-dihydroxy-1,8a-dimethyl-2,3,4,8-tetrahydro-1H-naphthalen-2-yl) acetate
| Internal ID | 956abb00-bb10-4e2d-af00-2e648294e7bd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | (7-acetyl-3,6-dihydroxy-1,8a-dimethyl-2,3,4,8-tetrahydro-1H-naphthalen-2-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H22O5/c1-8-15(21-10(3)18)14(20)6-11-5-13(19)12(9(2)17)7-16(8,11)4/h5,8,14-15,19-20H,6-7H2,1-4H3 |
| InChI Key | DQUXTQMGQIEXIK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H22O5 |
| Molecular Weight | 294.34 g/mol |
| Exact Mass | 294.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.06 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9911 | 99.11% |
| Caco-2 | + | 0.7848 | 78.48% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7825 | 78.25% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.8764 | 87.64% |
| OATP1B3 inhibitior | + | 0.8496 | 84.96% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8536 | 85.36% |
| P-glycoprotein inhibitior | - | 0.8628 | 86.28% |
| P-glycoprotein substrate | - | 0.6484 | 64.84% |
| CYP3A4 substrate | + | 0.6152 | 61.52% |
| CYP2C9 substrate | - | 0.7853 | 78.53% |
| CYP2D6 substrate | - | 0.8947 | 89.47% |
| CYP3A4 inhibition | - | 0.6418 | 64.18% |
| CYP2C9 inhibition | - | 0.9121 | 91.21% |
| CYP2C19 inhibition | - | 0.8988 | 89.88% |
| CYP2D6 inhibition | - | 0.9444 | 94.44% |
| CYP1A2 inhibition | - | 0.8286 | 82.86% |
| CYP2C8 inhibition | - | 0.8534 | 85.34% |
| CYP inhibitory promiscuity | - | 0.9428 | 94.28% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9643 | 96.43% |
| Carcinogenicity (trinary) | Non-required | 0.5451 | 54.51% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.8975 | 89.75% |
| Skin irritation | + | 0.5636 | 56.36% |
| Skin corrosion | - | 0.9420 | 94.20% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5811 | 58.11% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.6198 | 61.98% |
| skin sensitisation | - | 0.7374 | 73.74% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4908 | 49.08% |
| Acute Oral Toxicity (c) | III | 0.3739 | 37.39% |
| Estrogen receptor binding | - | 0.6988 | 69.88% |
| Androgen receptor binding | + | 0.5418 | 54.18% |
| Thyroid receptor binding | - | 0.5524 | 55.24% |
| Glucocorticoid receptor binding | - | 0.6952 | 69.52% |
| Aromatase binding | - | 0.8122 | 81.22% |
| PPAR gamma | - | 0.7085 | 70.85% |
| Honey bee toxicity | - | 0.8422 | 84.22% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6150 | 61.50% |
| Fish aquatic toxicity | + | 0.9941 | 99.41% |
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 | 97.20% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.72% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.36% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.58% | 94.45% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 88.30% | 85.30% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.11% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.96% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.95% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.74% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.25% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.92% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.48% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162871493 |
| LOTUS | LTS0226905 |
| wikiData | Q103818651 |