(12-Acetyloxy-5-ethenyl-2,9-dihydroxy-5,11-dimethyl-8-oxo-11-tetracyclo[8.5.0.01,14.02,7]pentadeca-6,9-dienyl)methyl acetate
| Internal ID | c06035a0-464c-49f4-a276-836fb98b0f49 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (12-acetyloxy-5-ethenyl-2,9-dihydroxy-5,11-dimethyl-8-oxo-11-tetracyclo[8.5.0.01,14.02,7]pentadeca-6,9-dienyl)methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(C(CC2CC23C1=C(C(=O)C4=CC(CCC34O)(C)C=C)O)OC(=O)C)C |
| SMILES (Isomeric) | CC(=O)OCC1(C(CC2CC23C1=C(C(=O)C4=CC(CCC34O)(C)C=C)O)OC(=O)C)C |
| InChI | InChI=1S/C24H30O7/c1-6-21(4)7-8-24(29)16(11-21)18(27)19(28)20-22(5,12-30-13(2)25)17(31-14(3)26)9-15-10-23(15,20)24/h6,11,15,17,28-29H,1,7-10,12H2,2-5H3 |
| InChI Key | AIFYKUFNNUBOSA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O7 |
| Molecular Weight | 430.50 g/mol |
| Exact Mass | 430.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.94 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (12-Acetyloxy-5-ethenyl-2,9-dihydroxy-5,11-dimethyl-8-oxo-11-tetracyclo[8.5.0.01,14.02,7]pentadeca-6,9-dienyl)methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/02ca99e0-8176-11ee-a627-ebb922743287.jpg "2D Structure of (12-Acetyloxy-5-ethenyl-2,9-dihydroxy-5,11-dimethyl-8-oxo-11-tetracyclo[8.5.0.01,14.02,7]pentadeca-6,9-dienyl)methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9831 | 98.31% |
| Caco-2 | - | 0.5378 | 53.78% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8482 | 84.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8724 | 87.24% |
| OATP1B3 inhibitior | + | 0.9045 | 90.45% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.6797 | 67.97% |
| BSEP inhibitior | + | 0.9187 | 91.87% |
| P-glycoprotein inhibitior | - | 0.5231 | 52.31% |
| P-glycoprotein substrate | - | 0.5412 | 54.12% |
| CYP3A4 substrate | + | 0.6769 | 67.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8967 | 89.67% |
| CYP3A4 inhibition | - | 0.7012 | 70.12% |
| CYP2C9 inhibition | - | 0.7001 | 70.01% |
| CYP2C19 inhibition | - | 0.8523 | 85.23% |
| CYP2D6 inhibition | - | 0.9429 | 94.29% |
| CYP1A2 inhibition | - | 0.8137 | 81.37% |
| CYP2C8 inhibition | + | 0.5079 | 50.79% |
| CYP inhibitory promiscuity | - | 0.9325 | 93.25% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6932 | 69.32% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.8699 | 86.99% |
| Skin irritation | + | 0.5605 | 56.05% |
| Skin corrosion | - | 0.9495 | 94.95% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4405 | 44.05% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5276 | 52.76% |
| skin sensitisation | - | 0.8825 | 88.25% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.6438 | 64.38% |
| Acute Oral Toxicity (c) | III | 0.5713 | 57.13% |
| Estrogen receptor binding | + | 0.8460 | 84.60% |
| Androgen receptor binding | + | 0.6831 | 68.31% |
| Thyroid receptor binding | + | 0.5771 | 57.71% |
| Glucocorticoid receptor binding | + | 0.7486 | 74.86% |
| Aromatase binding | + | 0.7265 | 72.65% |
| PPAR gamma | + | 0.7250 | 72.50% |
| Honey bee toxicity | - | 0.6711 | 67.11% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| 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 | 97.55% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.93% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.79% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.79% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.74% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.53% | 82.69% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.49% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.52% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.15% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.10% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.79% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.36% | 86.33% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.00% | 98.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.80% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.39% | 97.25% |
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 | 163078815 |
| LOTUS | LTS0097585 |
| wikiData | Q103816144 |