methyl 2-(2-hydroxy-5-oxo-2H-furan-4-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate
| Internal ID | dcd07e30-9192-4a12-afd7-5cfd8bc23366 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | methyl 2-(2-hydroxy-5-oxo-2H-furan-4-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate |
| SMILES (Canonical) | CC12CCC3C(=O)OC(CC3(C1CCC=C2C(=O)OC)C)C4=CC(OC4=O)O |
| SMILES (Isomeric) | CC12CCC3C(=O)OC(CC3(C1CCC=C2C(=O)OC)C)C4=CC(OC4=O)O |
| InChI | InChI=1S/C21H26O7/c1-20-8-7-13-19(25)27-14(11-9-16(22)28-17(11)23)10-21(13,2)15(20)6-4-5-12(20)18(24)26-3/h5,9,13-16,22H,4,6-8,10H2,1-3H3 |
| InChI Key | HQDBGALLBWHOAA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O7 |
| Molecular Weight | 390.40 g/mol |
| Exact Mass | 390.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.04 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of methyl 2-(2-hydroxy-5-oxo-2H-furan-4-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/1a645e40-8642-11ee-8145-19f565221374.jpg "2D Structure of methyl 2-(2-hydroxy-5-oxo-2H-furan-4-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9852 | 98.52% |
| Caco-2 | + | 0.5721 | 57.21% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7946 | 79.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8750 | 87.50% |
| OATP1B3 inhibitior | + | 0.8865 | 88.65% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.5907 | 59.07% |
| P-glycoprotein substrate | - | 0.6702 | 67.02% |
| CYP3A4 substrate | + | 0.6818 | 68.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8959 | 89.59% |
| CYP3A4 inhibition | - | 0.7162 | 71.62% |
| CYP2C9 inhibition | - | 0.9175 | 91.75% |
| CYP2C19 inhibition | - | 0.9469 | 94.69% |
| CYP2D6 inhibition | - | 0.9632 | 96.32% |
| CYP1A2 inhibition | - | 0.8081 | 80.81% |
| CYP2C8 inhibition | - | 0.6424 | 64.24% |
| CYP inhibitory promiscuity | - | 0.9167 | 91.67% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4989 | 49.89% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9547 | 95.47% |
| Skin irritation | - | 0.5660 | 56.60% |
| Skin corrosion | - | 0.8978 | 89.78% |
| Ames mutagenesis | - | 0.7537 | 75.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7186 | 71.86% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5304 | 53.04% |
| skin sensitisation | - | 0.8625 | 86.25% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.6682 | 66.82% |
| Acute Oral Toxicity (c) | I | 0.5551 | 55.51% |
| Estrogen receptor binding | + | 0.8464 | 84.64% |
| Androgen receptor binding | + | 0.6300 | 63.00% |
| Thyroid receptor binding | + | 0.5932 | 59.32% |
| Glucocorticoid receptor binding | + | 0.8213 | 82.13% |
| Aromatase binding | + | 0.7050 | 70.50% |
| PPAR gamma | + | 0.5635 | 56.35% |
| Honey bee toxicity | - | 0.7471 | 74.71% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9815 | 98.15% |
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 | 98.86% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.98% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.77% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.48% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.34% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.31% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.13% | 92.62% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.91% | 93.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.85% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.24% | 92.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.20% | 91.07% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.08% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.02% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.02% | 94.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.97% | 95.71% |
| CHEMBL5028 | O14672 | ADAM10 | 80.45% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.39% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.23% | 95.56% |
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 | 14807568 |
| LOTUS | LTS0215955 |
| wikiData | Q105032189 |