6beta,9alpha,14-Trihydroxycinnamolide
| Internal ID | 9daa4630-202c-4403-9eee-07c7eb4cecf3 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (5R,5aS,6S,9aS,9bS)-5,9b-dihydroxy-6-(hydroxymethyl)-6,9a-dimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O5/c1-13(7-16)4-3-5-14(2)11(13)10(17)6-9-12(18)20-8-15(9,14)19/h6,10-11,16-17,19H,3-5,7-8H2,1-2H3/t10-,11+,13-,14+,15-/m1/s1 |
| InChI Key | UJJRRUBZBMMJJN-QFCKPIOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H22O5 |
| Molecular Weight | 282.33 g/mol |
| Exact Mass | 282.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.38 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9812 | 98.12% |
| Caco-2 | + | 0.7963 | 79.63% |
| Blood Brain Barrier | + | 0.6636 | 66.36% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8152 | 81.52% |
| OATP2B1 inhibitior | - | 0.8536 | 85.36% |
| OATP1B1 inhibitior | + | 0.8737 | 87.37% |
| OATP1B3 inhibitior | + | 0.9581 | 95.81% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | + | 0.5912 | 59.12% |
| BSEP inhibitior | - | 0.7564 | 75.64% |
| P-glycoprotein inhibitior | - | 0.9578 | 95.78% |
| P-glycoprotein substrate | - | 0.7791 | 77.91% |
| CYP3A4 substrate | + | 0.5498 | 54.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8864 | 88.64% |
| CYP3A4 inhibition | - | 0.7272 | 72.72% |
| CYP2C9 inhibition | - | 0.9176 | 91.76% |
| CYP2C19 inhibition | - | 0.9111 | 91.11% |
| CYP2D6 inhibition | - | 0.9313 | 93.13% |
| CYP1A2 inhibition | - | 0.8861 | 88.61% |
| CYP2C8 inhibition | - | 0.8810 | 88.10% |
| CYP inhibitory promiscuity | - | 0.9083 | 90.83% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Danger | 0.4448 | 44.48% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9367 | 93.67% |
| Skin irritation | + | 0.5883 | 58.83% |
| Skin corrosion | - | 0.9421 | 94.21% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7854 | 78.54% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5942 | 59.42% |
| skin sensitisation | - | 0.9300 | 93.00% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.4944 | 49.44% |
| Acute Oral Toxicity (c) | III | 0.5739 | 57.39% |
| Estrogen receptor binding | + | 0.7188 | 71.88% |
| Androgen receptor binding | + | 0.6243 | 62.43% |
| Thyroid receptor binding | + | 0.5319 | 53.19% |
| Glucocorticoid receptor binding | + | 0.5505 | 55.05% |
| Aromatase binding | + | 0.6188 | 61.88% |
| PPAR gamma | - | 0.5361 | 53.61% |
| Honey bee toxicity | - | 0.9118 | 91.18% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9713 | 97.13% |
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 | 95.96% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.12% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.87% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.77% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.62% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.01% | 82.69% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.73% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.33% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.57% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.96% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.63% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.65% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.88% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146683073 |
| LOTUS | LTS0052664 |
| wikiData | Q105273989 |