4,6,8-Trihydroxy-3-phenyl-3,4-dihydroisochromen-1-one
| Internal ID | 2a0ae824-3881-414c-860e-1d99ec796acf |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 4,6,8-trihydroxy-3-phenyl-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | C1=CC=C(C=C1)C2C(C3=C(C(=CC(=C3)O)O)C(=O)O2)O |
| SMILES (Isomeric) | C1=CC=C(C=C1)C2C(C3=C(C(=CC(=C3)O)O)C(=O)O2)O |
| InChI | InChI=1S/C15H12O5/c16-9-6-10-12(11(17)7-9)15(19)20-14(13(10)18)8-4-2-1-3-5-8/h1-7,13-14,16-18H |
| InChI Key | ODFZMLIDHRHATG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H12O5 |
| Molecular Weight | 272.25 g/mol |
| Exact Mass | 272.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.04 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9208 | 92.08% |
| Caco-2 | - | 0.8653 | 86.53% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6202 | 62.02% |
| OATP2B1 inhibitior | - | 0.7208 | 72.08% |
| OATP1B1 inhibitior | + | 0.8689 | 86.89% |
| OATP1B3 inhibitior | - | 0.7476 | 74.76% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9165 | 91.65% |
| P-glycoprotein inhibitior | - | 0.8409 | 84.09% |
| P-glycoprotein substrate | - | 0.9705 | 97.05% |
| CYP3A4 substrate | - | 0.5723 | 57.23% |
| CYP2C9 substrate | - | 0.5875 | 58.75% |
| CYP2D6 substrate | - | 0.8381 | 83.81% |
| CYP3A4 inhibition | - | 0.5569 | 55.69% |
| CYP2C9 inhibition | + | 0.7017 | 70.17% |
| CYP2C19 inhibition | - | 0.7752 | 77.52% |
| CYP2D6 inhibition | - | 0.9543 | 95.43% |
| CYP1A2 inhibition | - | 0.6009 | 60.09% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.5098 | 50.98% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7022 | 70.22% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | + | 0.9029 | 90.29% |
| Skin irritation | + | 0.6077 | 60.77% |
| Skin corrosion | - | 0.9674 | 96.74% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7813 | 78.13% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8260 | 82.60% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.6036 | 60.36% |
| Acute Oral Toxicity (c) | II | 0.6217 | 62.17% |
| Estrogen receptor binding | - | 0.4892 | 48.92% |
| Androgen receptor binding | + | 0.6402 | 64.02% |
| Thyroid receptor binding | + | 0.5528 | 55.28% |
| Glucocorticoid receptor binding | + | 0.7223 | 72.23% |
| Aromatase binding | + | 0.6746 | 67.46% |
| PPAR gamma | + | 0.7793 | 77.93% |
| Honey bee toxicity | - | 0.8866 | 88.66% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9395 | 93.95% |
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 | 98.67% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.65% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.49% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.10% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.06% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.16% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.35% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.90% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.56% | 93.40% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.99% | 94.73% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.05% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75311343 |
| LOTUS | LTS0271157 |
| wikiData | Q105189830 |