Aurantricholone
| Internal ID | 076474ad-d599-483f-aac3-1d65dfefd897 |
| Taxonomy | Hydrocarbon derivatives > Tropones > Tropolones |
| IUPAC Name | (5Z)-4-hydroxy-3-phenyl-5-[[3,4,6-trihydroxy-1-[(Z)-(3-hydroxy-5-oxo-4-phenylfuran-2-ylidene)methyl]-5-oxobenzo[7]annulen-8-yl]methylidene]furan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H20O10/c34-21-12-16(13-23-30(38)25(32(40)42-23)17-7-3-1-4-8-17)11-20-19(14-22(35)29(37)27(20)28(21)36)15-24-31(39)26(33(41)43-24)18-9-5-2-6-10-18/h1-15,35,37-39H,(H,34,36)/b23-13-,24-15- |
| InChI Key | SVHJXZGURWMLIW-YVPQSAQRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H20O10 |
| Molecular Weight | 576.50 g/mol |
| Exact Mass | 576.10564683 g/mol |
| Topological Polar Surface Area (TPSA) | 171.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 5.05 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9813 | 98.13% |
| Caco-2 | - | 0.9053 | 90.53% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7281 | 72.81% |
| OATP2B1 inhibitior | - | 0.5567 | 55.67% |
| OATP1B1 inhibitior | + | 0.8779 | 87.79% |
| OATP1B3 inhibitior | + | 0.9318 | 93.18% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8913 | 89.13% |
| P-glycoprotein inhibitior | + | 0.6762 | 67.62% |
| P-glycoprotein substrate | - | 0.9179 | 91.79% |
| CYP3A4 substrate | + | 0.5205 | 52.05% |
| CYP2C9 substrate | - | 0.7898 | 78.98% |
| CYP2D6 substrate | - | 0.8795 | 87.95% |
| CYP3A4 inhibition | - | 0.6318 | 63.18% |
| CYP2C9 inhibition | + | 0.8138 | 81.38% |
| CYP2C19 inhibition | + | 0.6432 | 64.32% |
| CYP2D6 inhibition | - | 0.9073 | 90.73% |
| CYP1A2 inhibition | - | 0.6177 | 61.77% |
| CYP2C8 inhibition | + | 0.6328 | 63.28% |
| CYP inhibitory promiscuity | + | 0.5205 | 52.05% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9543 | 95.43% |
| Carcinogenicity (trinary) | Non-required | 0.4328 | 43.28% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.6061 | 60.61% |
| Skin irritation | - | 0.5916 | 59.16% |
| Skin corrosion | - | 0.9330 | 93.30% |
| Ames mutagenesis | + | 0.6136 | 61.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3899 | 38.99% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.7171 | 71.71% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6212 | 62.12% |
| Acute Oral Toxicity (c) | II | 0.3921 | 39.21% |
| Estrogen receptor binding | + | 0.7756 | 77.56% |
| Androgen receptor binding | + | 0.8346 | 83.46% |
| Thyroid receptor binding | + | 0.5146 | 51.46% |
| Glucocorticoid receptor binding | + | 0.6776 | 67.76% |
| Aromatase binding | - | 0.6684 | 66.84% |
| PPAR gamma | + | 0.7095 | 70.95% |
| Honey bee toxicity | - | 0.8725 | 87.25% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9969 | 99.69% |
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 | 99.78% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.10% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.11% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.04% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.04% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.07% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.08% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.52% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.12% | 95.50% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 84.73% | 89.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.41% | 99.15% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.38% | 83.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.05% | 92.67% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.36% | 83.57% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 135518791 |
| LOTUS | LTS0081038 |
| wikiData | Q104664586 |