Methyl 6-acetyloxy-5-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,10b,11-hexahydronaphtho[1,2-h]isochromene-2-carboxylate
| Internal ID | c743a601-408c-48d3-a4aa-5c5865336495 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | methyl 6-acetyloxy-5-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,10b,11-hexahydronaphtho[1,2-h]isochromene-2-carboxylate |
| SMILES (Canonical) | CC(=O)OC1C2C(C(=O)C=CC2(C3CC(=C)C4(C(C3(C1O)C)C(=O)OC(C4=O)(C)C(=O)OC)C)C)(C)C |
| SMILES (Isomeric) | CC(=O)OC1C2C(C(=O)C=CC2(C3CC(=C)C4(C(C3(C1O)C)C(=O)OC(C4=O)(C)C(=O)OC)C)C)(C)C |
| InChI | InChI=1S/C28H36O9/c1-13-12-15-25(5)11-10-16(30)24(3,4)18(25)17(36-14(2)29)20(31)27(15,7)19-21(32)37-28(8,23(34)35-9)22(33)26(13,19)6/h10-11,15,17-20,31H,1,12H2,2-9H3 |
| InChI Key | OTIIBRNIMPIQRL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H36O9 |
| Molecular Weight | 516.60 g/mol |
| Exact Mass | 516.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.34 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of Methyl 6-acetyloxy-5-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,10b,11-hexahydronaphtho[1,2-h]isochromene-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/d79db8a0-86b5-11ee-8714-893574f89489.jpg "2D Structure of Methyl 6-acetyloxy-5-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,10b,11-hexahydronaphtho[1,2-h]isochromene-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9590 | 95.90% |
| Caco-2 | - | 0.7605 | 76.05% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6706 | 67.06% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8404 | 84.04% |
| OATP1B3 inhibitior | + | 0.9219 | 92.19% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7654 | 76.54% |
| P-glycoprotein inhibitior | + | 0.7527 | 75.27% |
| P-glycoprotein substrate | + | 0.5330 | 53.30% |
| CYP3A4 substrate | + | 0.6852 | 68.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9046 | 90.46% |
| CYP3A4 inhibition | - | 0.5825 | 58.25% |
| CYP2C9 inhibition | - | 0.8989 | 89.89% |
| CYP2C19 inhibition | - | 0.7667 | 76.67% |
| CYP2D6 inhibition | - | 0.8937 | 89.37% |
| CYP1A2 inhibition | - | 0.7608 | 76.08% |
| CYP2C8 inhibition | - | 0.5832 | 58.32% |
| CYP inhibitory promiscuity | - | 0.8113 | 81.13% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5649 | 56.49% |
| Eye corrosion | - | 0.9790 | 97.90% |
| Eye irritation | - | 0.8863 | 88.63% |
| Skin irritation | - | 0.6120 | 61.20% |
| Skin corrosion | - | 0.9404 | 94.04% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3898 | 38.98% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5907 | 59.07% |
| skin sensitisation | - | 0.7007 | 70.07% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6427 | 64.27% |
| Acute Oral Toxicity (c) | III | 0.5858 | 58.58% |
| Estrogen receptor binding | + | 0.7188 | 71.88% |
| Androgen receptor binding | + | 0.7164 | 71.64% |
| Thyroid receptor binding | + | 0.6378 | 63.78% |
| Glucocorticoid receptor binding | + | 0.7163 | 71.63% |
| Aromatase binding | + | 0.6658 | 66.58% |
| PPAR gamma | + | 0.6896 | 68.96% |
| Honey bee toxicity | - | 0.7244 | 72.44% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9691 | 96.91% |
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 | 98.51% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.16% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.90% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.86% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.86% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.49% | 91.19% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.54% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.68% | 94.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.52% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.22% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.79% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.04% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.97% | 96.77% |
| CHEMBL5028 | O14672 | ADAM10 | 80.70% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163064060 |
| LOTUS | LTS0179983 |
| wikiData | Q104193722 |