3alpha,6beta-Dihydroxycinnamolide
| Internal ID | 515e5b89-a76d-4efc-8286-18c51f5fd08c |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (5R,5aR,7R,9aR,9bR)-5,7-dihydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O4/c1-14(2)11(17)4-5-15(3)9-7-19-13(18)8(9)6-10(16)12(14)15/h6,9-12,16-17H,4-5,7H2,1-3H3/t9-,10+,11+,12-,15+/m0/s1 |
| InChI Key | HITOUNKZPBQZSA-MVIRXUPPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H22O4 |
| Molecular Weight | 266.33 g/mol |
| Exact Mass | 266.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.26 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | + | 0.6639 | 66.39% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8682 | 86.82% |
| OATP2B1 inhibitior | - | 0.8535 | 85.35% |
| OATP1B1 inhibitior | + | 0.9287 | 92.87% |
| OATP1B3 inhibitior | + | 0.9493 | 94.93% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | + | 0.5958 | 59.58% |
| BSEP inhibitior | - | 0.8728 | 87.28% |
| P-glycoprotein inhibitior | - | 0.9281 | 92.81% |
| P-glycoprotein substrate | - | 0.8628 | 86.28% |
| CYP3A4 substrate | + | 0.6220 | 62.20% |
| CYP2C9 substrate | - | 0.7907 | 79.07% |
| CYP2D6 substrate | - | 0.8724 | 87.24% |
| CYP3A4 inhibition | - | 0.7013 | 70.13% |
| CYP2C9 inhibition | - | 0.8802 | 88.02% |
| CYP2C19 inhibition | - | 0.9281 | 92.81% |
| CYP2D6 inhibition | - | 0.9223 | 92.23% |
| CYP1A2 inhibition | - | 0.8436 | 84.36% |
| CYP2C8 inhibition | - | 0.9095 | 90.95% |
| CYP inhibitory promiscuity | - | 0.8778 | 87.78% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5333 | 53.33% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9103 | 91.03% |
| Skin irritation | + | 0.5608 | 56.08% |
| Skin corrosion | - | 0.9434 | 94.34% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7164 | 71.64% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5637 | 56.37% |
| skin sensitisation | - | 0.8066 | 80.66% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6371 | 63.71% |
| Acute Oral Toxicity (c) | III | 0.6695 | 66.95% |
| Estrogen receptor binding | + | 0.5701 | 57.01% |
| Androgen receptor binding | + | 0.5535 | 55.35% |
| Thyroid receptor binding | - | 0.5225 | 52.25% |
| Glucocorticoid receptor binding | - | 0.5171 | 51.71% |
| Aromatase binding | - | 0.6914 | 69.14% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8893 | 88.93% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9932 | 99.32% |
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 | 95.18% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.29% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.15% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.52% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.01% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.36% | 89.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.91% | 83.82% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.39% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.61% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.78% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.66% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.38% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.05% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139586910 |
| LOTUS | LTS0233404 |
| wikiData | Q77517340 |