(7-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl) acetate
| Internal ID | 40111d5e-7398-4cae-b97b-105f517c0049 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | (7-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl) acetate |
| SMILES (Canonical) | CC1CC(C=C2C1(CC(C(C2)OC(=O)C)C(=C)C)C)O |
| SMILES (Isomeric) | CC1CC(C=C2C1(CC(C(C2)OC(=O)C)C(=C)C)C)O |
| InChI | InChI=1S/C17H26O3/c1-10(2)15-9-17(5)11(3)6-14(19)7-13(17)8-16(15)20-12(4)18/h7,11,14-16,19H,1,6,8-9H2,2-5H3 |
| InChI Key | LNCIWDUEYDVOES-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H26O3 |
| Molecular Weight | 278.40 g/mol |
| Exact Mass | 278.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.24 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | + | 0.7230 | 72.30% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7324 | 73.24% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.9008 | 90.08% |
| OATP1B3 inhibitior | + | 0.9504 | 95.04% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8065 | 80.65% |
| P-glycoprotein inhibitior | - | 0.8085 | 80.85% |
| P-glycoprotein substrate | - | 0.6649 | 66.49% |
| CYP3A4 substrate | + | 0.6284 | 62.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8465 | 84.65% |
| CYP3A4 inhibition | - | 0.5647 | 56.47% |
| CYP2C9 inhibition | - | 0.8366 | 83.66% |
| CYP2C19 inhibition | - | 0.7341 | 73.41% |
| CYP2D6 inhibition | - | 0.9476 | 94.76% |
| CYP1A2 inhibition | - | 0.8073 | 80.73% |
| CYP2C8 inhibition | - | 0.6879 | 68.79% |
| CYP inhibitory promiscuity | - | 0.9092 | 90.92% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9256 | 92.56% |
| Carcinogenicity (trinary) | Non-required | 0.5528 | 55.28% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.7981 | 79.81% |
| Skin irritation | + | 0.5877 | 58.77% |
| Skin corrosion | - | 0.9647 | 96.47% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5177 | 51.77% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5303 | 53.03% |
| skin sensitisation | - | 0.5738 | 57.38% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.5792 | 57.92% |
| Acute Oral Toxicity (c) | III | 0.8161 | 81.61% |
| Estrogen receptor binding | - | 0.5597 | 55.97% |
| Androgen receptor binding | - | 0.6928 | 69.28% |
| Thyroid receptor binding | - | 0.5661 | 56.61% |
| Glucocorticoid receptor binding | + | 0.5415 | 54.15% |
| Aromatase binding | - | 0.5853 | 58.53% |
| PPAR gamma | - | 0.6328 | 63.28% |
| Honey bee toxicity | - | 0.6032 | 60.32% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5755 | 57.55% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.67% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.90% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.31% | 98.95% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 87.15% | 92.68% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.49% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.32% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.36% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.69% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.70% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.63% | 90.17% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 81.06% | 97.53% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.03% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.60% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.31% | 92.94% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.19% | 97.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162816120 |
| LOTUS | LTS0218638 |
| wikiData | Q104171118 |