3-Acetyl-9, 7 (11)-dien-7alpha-hydroxy-8-oxoeremophilane
| Internal ID | d346a43e-6114-4432-b914-c1f128254e98 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | [(1R,2R,8R,8aR)-8-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] acetate |
| SMILES (Canonical) | CC1C(CCC2=CC(=O)C(=C(C)C)C(C12C)O)OC(=O)C |
| SMILES (Isomeric) | C[C@H]1[C@@H](CCC2=CC(=O)C(=C(C)C)[C@@H]([C@]12C)O)OC(=O)C |
| InChI | InChI=1S/C17H24O4/c1-9(2)15-13(19)8-12-6-7-14(21-11(4)18)10(3)17(12,5)16(15)20/h8,10,14,16,20H,6-7H2,1-5H3/t10-,14+,16-,17+/m0/s1 |
| InChI Key | NNGHEUBMPRTIIB-KYTKNBDNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H24O4 |
| Molecular Weight | 292.40 g/mol |
| Exact Mass | 292.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.56 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9885 | 98.85% |
| Caco-2 | + | 0.7710 | 77.10% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8589 | 85.89% |
| OATP2B1 inhibitior | - | 0.8619 | 86.19% |
| OATP1B1 inhibitior | + | 0.8745 | 87.45% |
| OATP1B3 inhibitior | + | 0.8218 | 82.18% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.6482 | 64.82% |
| P-glycoprotein inhibitior | - | 0.8229 | 82.29% |
| P-glycoprotein substrate | - | 0.8457 | 84.57% |
| CYP3A4 substrate | + | 0.6239 | 62.39% |
| CYP2C9 substrate | - | 0.7735 | 77.35% |
| CYP2D6 substrate | - | 0.9017 | 90.17% |
| CYP3A4 inhibition | - | 0.8524 | 85.24% |
| CYP2C9 inhibition | - | 0.8149 | 81.49% |
| CYP2C19 inhibition | - | 0.8753 | 87.53% |
| CYP2D6 inhibition | - | 0.9118 | 91.18% |
| CYP1A2 inhibition | - | 0.5805 | 58.05% |
| CYP2C8 inhibition | - | 0.8825 | 88.25% |
| CYP inhibitory promiscuity | - | 0.8716 | 87.16% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9343 | 93.43% |
| Carcinogenicity (trinary) | Non-required | 0.5778 | 57.78% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9465 | 94.65% |
| Skin irritation | + | 0.5747 | 57.47% |
| Skin corrosion | - | 0.9214 | 92.14% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3818 | 38.18% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6389 | 63.89% |
| skin sensitisation | - | 0.5884 | 58.84% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.4526 | 45.26% |
| Acute Oral Toxicity (c) | III | 0.7428 | 74.28% |
| Estrogen receptor binding | + | 0.6937 | 69.37% |
| Androgen receptor binding | + | 0.5227 | 52.27% |
| Thyroid receptor binding | + | 0.6170 | 61.70% |
| Glucocorticoid receptor binding | - | 0.6086 | 60.86% |
| Aromatase binding | - | 0.7166 | 71.66% |
| PPAR gamma | - | 0.6166 | 61.66% |
| Honey bee toxicity | - | 0.8612 | 86.12% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9816 | 98.16% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.00% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.00% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.48% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.21% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.36% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.42% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.73% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.60% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.68% | 92.94% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.85% | 93.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.74% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.62% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.53% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139587747 |
| LOTUS | LTS0207634 |
| wikiData | Q77573164 |