(3R,4S,4aR)-3,4,7-trihydroxy-9-methoxy-1-methyl-2,3,4,4a-tetrahydrobenzo[c]chromen-6-one
| Internal ID | 7b378d9d-b067-4f48-950b-3f036a2f1d2b |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | (3R,4S,4aR)-3,4,7-trihydroxy-9-methoxy-1-methyl-2,3,4,4a-tetrahydrobenzo[c]chromen-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H16O6/c1-6-3-10(17)13(18)14-11(6)8-4-7(20-2)5-9(16)12(8)15(19)21-14/h4-5,10,13-14,16-18H,3H2,1-2H3/t10-,13+,14-/m1/s1 |
| InChI Key | ISJHMKZFJYFJDJ-DDTOSNHZSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H16O6 |
| Molecular Weight | 292.28 g/mol |
| Exact Mass | 292.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.84 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (3R,4S,4aR)-3,4,7-trihydroxy-9-methoxy-1-methyl-2,3,4,4a-tetrahydrobenzo[c]chromen-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/3r4s4ar-347-trihydroxy-9-methoxy-1-methyl-2344a-tetrahydrobenzocchromen-6-one.jpg "2D Structure of (3R,4S,4aR)-3,4,7-trihydroxy-9-methoxy-1-methyl-2,3,4,4a-tetrahydrobenzo[c]chromen-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9788 | 97.88% |
| Caco-2 | + | 0.5426 | 54.26% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6110 | 61.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8683 | 86.83% |
| OATP1B3 inhibitior | + | 0.9491 | 94.91% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7644 | 76.44% |
| P-glycoprotein inhibitior | - | 0.8869 | 88.69% |
| P-glycoprotein substrate | - | 0.8976 | 89.76% |
| CYP3A4 substrate | + | 0.5924 | 59.24% |
| CYP2C9 substrate | - | 0.5650 | 56.50% |
| CYP2D6 substrate | - | 0.8195 | 81.95% |
| CYP3A4 inhibition | - | 0.7836 | 78.36% |
| CYP2C9 inhibition | - | 0.8213 | 82.13% |
| CYP2C19 inhibition | - | 0.5765 | 57.65% |
| CYP2D6 inhibition | - | 0.7387 | 73.87% |
| CYP1A2 inhibition | - | 0.5294 | 52.94% |
| CYP2C8 inhibition | - | 0.7721 | 77.21% |
| CYP inhibitory promiscuity | - | 0.7986 | 79.86% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5482 | 54.82% |
| Eye corrosion | - | 0.9826 | 98.26% |
| Eye irritation | - | 0.7215 | 72.15% |
| Skin irritation | - | 0.6901 | 69.01% |
| Skin corrosion | - | 0.9430 | 94.30% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8212 | 82.12% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7464 | 74.64% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5462 | 54.62% |
| Acute Oral Toxicity (c) | III | 0.3581 | 35.81% |
| Estrogen receptor binding | - | 0.5724 | 57.24% |
| Androgen receptor binding | + | 0.5490 | 54.90% |
| Thyroid receptor binding | - | 0.5608 | 56.08% |
| Glucocorticoid receptor binding | + | 0.7262 | 72.62% |
| Aromatase binding | - | 0.7207 | 72.07% |
| PPAR gamma | + | 0.5475 | 54.75% |
| Honey bee toxicity | - | 0.8379 | 83.79% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9510 | 95.10% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.63% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.54% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.46% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.19% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.54% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.23% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.23% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.74% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.74% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.24% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.20% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.66% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.16% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.75% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.36% | 91.07% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.83% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.37% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.64% | 97.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.79% | 93.03% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.22% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 44126666 |
| LOTUS | LTS0147890 |
| wikiData | Q105119578 |