7-[6-Acetyloxy-3-(1-carboxyethenoxycarbonyl)-8-hydroxy-4a,7-dimethyl-4-oxo-1,2,3,4b,5,6,7,8,8a,10a-decahydrophenanthren-2-yl]hepta-2,4,6-trienoic acid
| Internal ID | 0dc59215-f9c7-4828-8f84-d97a9699f5ca |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 7-[6-acetyloxy-3-(1-carboxyethenoxycarbonyl)-8-hydroxy-4a,7-dimethyl-4-oxo-1,2,3,4b,5,6,7,8,8a,10a-decahydrophenanthren-2-yl]hepta-2,4,6-trienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H34O10/c1-15-22(39-17(3)30)14-21-20(25(15)33)12-11-19-13-18(9-7-5-6-8-10-23(31)32)24(26(34)29(19,21)4)28(37)38-16(2)27(35)36/h5-12,15,18-22,24-25,33H,2,13-14H2,1,3-4H3,(H,31,32)(H,35,36) |
| InChI Key | HWOQCCLLSGFOCF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H34O10 |
| Molecular Weight | 542.60 g/mol |
| Exact Mass | 542.21519728 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 2.84 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 7-[6-Acetyloxy-3-(1-carboxyethenoxycarbonyl)-8-hydroxy-4a,7-dimethyl-4-oxo-1,2,3,4b,5,6,7,8,8a,10a-decahydrophenanthren-2-yl]hepta-2,4,6-trienoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ce1ce1f0-860c-11ee-9c23-2bb7771358de.jpg "2D Structure of 7-[6-Acetyloxy-3-(1-carboxyethenoxycarbonyl)-8-hydroxy-4a,7-dimethyl-4-oxo-1,2,3,4b,5,6,7,8,8a,10a-decahydrophenanthren-2-yl]hepta-2,4,6-trienoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9738 | 97.38% |
| Caco-2 | - | 0.8507 | 85.07% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7505 | 75.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8559 | 85.59% |
| OATP1B3 inhibitior | + | 0.8809 | 88.09% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7812 | 78.12% |
| P-glycoprotein inhibitior | + | 0.6550 | 65.50% |
| P-glycoprotein substrate | + | 0.5887 | 58.87% |
| CYP3A4 substrate | + | 0.7031 | 70.31% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.9022 | 90.22% |
| CYP3A4 inhibition | - | 0.7713 | 77.13% |
| CYP2C9 inhibition | - | 0.9466 | 94.66% |
| CYP2C19 inhibition | - | 0.9000 | 90.00% |
| CYP2D6 inhibition | - | 0.9354 | 93.54% |
| CYP1A2 inhibition | - | 0.7751 | 77.51% |
| CYP2C8 inhibition | + | 0.6182 | 61.82% |
| CYP inhibitory promiscuity | - | 0.9306 | 93.06% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9643 | 96.43% |
| Carcinogenicity (trinary) | Non-required | 0.5952 | 59.52% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9303 | 93.03% |
| Skin irritation | - | 0.5139 | 51.39% |
| Skin corrosion | - | 0.9384 | 93.84% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6703 | 67.03% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.6573 | 65.73% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.5744 | 57.44% |
| Acute Oral Toxicity (c) | III | 0.4742 | 47.42% |
| Estrogen receptor binding | + | 0.7787 | 77.87% |
| Androgen receptor binding | + | 0.6750 | 67.50% |
| Thyroid receptor binding | + | 0.6295 | 62.95% |
| Glucocorticoid receptor binding | + | 0.7545 | 75.45% |
| Aromatase binding | + | 0.5218 | 52.18% |
| PPAR gamma | + | 0.7059 | 70.59% |
| Honey bee toxicity | - | 0.6510 | 65.10% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9933 | 99.33% |
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 | 94.30% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.42% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.14% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.45% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.69% | 85.14% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.30% | 94.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.10% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.92% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.65% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.27% | 89.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 84.85% | 97.53% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.73% | 94.08% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.92% | 94.80% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.35% | 91.49% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.70% | 91.07% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.46% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74327654 |
| LOTUS | LTS0146407 |
| wikiData | Q104168470 |