Methyl 5-acetyloxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate
| Internal ID | c57920e6-cbf5-48c9-b8f0-6eaa5eddd341 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | methyl 5-acetyloxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H38O8/c1-14-12-17-25(5)11-10-18(30)24(3,4)16(25)13-19(35-15(2)29)27(17,7)20-21(31)36-28(8,23(33)34-9)22(32)26(14,20)6/h16-17,19-20H,1,10-13H2,2-9H3 |
| InChI Key | FGZLCLGKDVEDKX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O8 |
| Molecular Weight | 502.60 g/mol |
| Exact Mass | 502.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.60 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| AKOS040739272 |
![2D Structure of Methyl 5-acetyloxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/72e99250-8573-11ee-9578-95170ab12e77.jpg "2D Structure of Methyl 5-acetyloxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9758 | 97.58% |
| Caco-2 | - | 0.6986 | 69.86% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7213 | 72.13% |
| OATP2B1 inhibitior | - | 0.8621 | 86.21% |
| OATP1B1 inhibitior | + | 0.8388 | 83.88% |
| OATP1B3 inhibitior | + | 0.8866 | 88.66% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.5661 | 56.61% |
| P-glycoprotein inhibitior | + | 0.7547 | 75.47% |
| P-glycoprotein substrate | - | 0.5756 | 57.56% |
| CYP3A4 substrate | + | 0.6826 | 68.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8649 | 86.49% |
| CYP3A4 inhibition | - | 0.5813 | 58.13% |
| CYP2C9 inhibition | - | 0.9015 | 90.15% |
| CYP2C19 inhibition | - | 0.7624 | 76.24% |
| CYP2D6 inhibition | - | 0.9501 | 95.01% |
| CYP1A2 inhibition | - | 0.6144 | 61.44% |
| CYP2C8 inhibition | + | 0.5519 | 55.19% |
| CYP inhibitory promiscuity | - | 0.9280 | 92.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6825 | 68.25% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.8559 | 85.59% |
| Skin irritation | - | 0.5955 | 59.55% |
| Skin corrosion | - | 0.9361 | 93.61% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4245 | 42.45% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5519 | 55.19% |
| skin sensitisation | - | 0.7316 | 73.16% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6204 | 62.04% |
| Acute Oral Toxicity (c) | III | 0.5955 | 59.55% |
| Estrogen receptor binding | + | 0.7800 | 78.00% |
| Androgen receptor binding | + | 0.7167 | 71.67% |
| Thyroid receptor binding | + | 0.6292 | 62.92% |
| Glucocorticoid receptor binding | + | 0.7565 | 75.65% |
| Aromatase binding | + | 0.7156 | 71.56% |
| PPAR gamma | + | 0.6687 | 66.87% |
| Honey bee toxicity | - | 0.6311 | 63.11% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9915 | 99.15% |
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 | 97.65% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.34% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.20% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.59% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.29% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.48% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.45% | 95.50% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 85.39% | 96.76% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.92% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.12% | 97.50% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.03% | 85.30% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.54% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.88% | 97.09% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.50% | 89.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.13% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.07% | 98.95% |
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 | 45359395 |
| LOTUS | LTS0262812 |
| wikiData | Q103818997 |