Methyl 3-(11-methoxy-4,5a,9-trimethyl-1-oxo-8-prop-1-en-2-yl-3,6,7,8,9a,10-hexahydro-[2]benzofuro[5,6-b]chromen-9-yl)propanoate
| Internal ID | 9d9bbe85-09c8-4e83-8ca1-0dfdc8dfe9da |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes |
| IUPAC Name | methyl 3-(11-methoxy-4,5a,9-trimethyl-1-oxo-8-prop-1-en-2-yl-3,6,7,8,9a,10-hexahydro-[2]benzofuro[5,6-b]chromen-9-yl)propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H34O6/c1-14(2)18-8-11-26(5)19(25(18,4)10-9-20(27)29-6)12-16-22(32-26)15(3)17-13-31-24(28)21(17)23(16)30-7/h18-19H,1,8-13H2,2-7H3 |
| InChI Key | KWMGVLCRWUBGGX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H34O6 |
| Molecular Weight | 442.50 g/mol |
| Exact Mass | 442.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 71.10 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.93 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of Methyl 3-(11-methoxy-4,5a,9-trimethyl-1-oxo-8-prop-1-en-2-yl-3,6,7,8,9a,10-hexahydro-[2]benzofuro[5,6-b]chromen-9-yl)propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/a3722500-8151-11ee-8a66-2dad4259f987.jpg "2D Structure of Methyl 3-(11-methoxy-4,5a,9-trimethyl-1-oxo-8-prop-1-en-2-yl-3,6,7,8,9a,10-hexahydro-[2]benzofuro[5,6-b]chromen-9-yl)propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9889 | 98.89% |
| Caco-2 | + | 0.5274 | 52.74% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8348 | 83.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8813 | 88.13% |
| OATP1B3 inhibitior | + | 0.8927 | 89.27% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9190 | 91.90% |
| P-glycoprotein inhibitior | + | 0.6857 | 68.57% |
| P-glycoprotein substrate | + | 0.5813 | 58.13% |
| CYP3A4 substrate | + | 0.6936 | 69.36% |
| CYP2C9 substrate | - | 0.8070 | 80.70% |
| CYP2D6 substrate | - | 0.8730 | 87.30% |
| CYP3A4 inhibition | + | 0.5423 | 54.23% |
| CYP2C9 inhibition | - | 0.7771 | 77.71% |
| CYP2C19 inhibition | - | 0.6176 | 61.76% |
| CYP2D6 inhibition | - | 0.9152 | 91.52% |
| CYP1A2 inhibition | + | 0.5089 | 50.89% |
| CYP2C8 inhibition | + | 0.6108 | 61.08% |
| CYP inhibitory promiscuity | - | 0.5558 | 55.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6430 | 64.30% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.6993 | 69.93% |
| Skin irritation | - | 0.7422 | 74.22% |
| Skin corrosion | - | 0.9438 | 94.38% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4626 | 46.26% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6181 | 61.81% |
| skin sensitisation | - | 0.8120 | 81.20% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5648 | 56.48% |
| Acute Oral Toxicity (c) | I | 0.4509 | 45.09% |
| Estrogen receptor binding | + | 0.8210 | 82.10% |
| Androgen receptor binding | + | 0.6526 | 65.26% |
| Thyroid receptor binding | + | 0.6446 | 64.46% |
| Glucocorticoid receptor binding | + | 0.8707 | 87.07% |
| Aromatase binding | + | 0.7040 | 70.40% |
| PPAR gamma | + | 0.7543 | 75.43% |
| Honey bee toxicity | - | 0.7875 | 78.75% |
| Biodegradation | - | 0.6250 | 62.50% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.41% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.10% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.84% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.51% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.22% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.27% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.75% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.15% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.67% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.31% | 96.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.09% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.81% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.99% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 82.55% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.53% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.39% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.07% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.71% | 91.07% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.50% | 97.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.28% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162814063 |
| LOTUS | LTS0061422 |
| wikiData | Q104170660 |