9,10-Dihydro-3,8,10-trihydroxy-1,7,10-trimethyl-9-oxo-2-anthracenecarboxylic acid
| Internal ID | 9e7c5d11-4c85-4a0a-9ffb-50e5f821c336 |
| Taxonomy | Benzenoids > Anthracenes > Anthracenecarboxylic acids and derivatives > Anthracenecarboxylic acids |
| IUPAC Name | 3,8,10-trihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H16O6/c1-7-4-5-9-14(15(7)20)16(21)12-8(2)13(17(22)23)11(19)6-10(12)18(9,3)24/h4-6,19-20,24H,1-3H3,(H,22,23) |
| InChI Key | PNVBFQKQGYNSAB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H16O6 |
| Molecular Weight | 328.30 g/mol |
| Exact Mass | 328.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.21 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| 9,10-dihydro-3,8,10-trihydroxy-1,7,10-trimethyl-9-oxo-2-anthracenecarboxylic acid |
| 3,8,10-trihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid |
| (+/-)-hemi-oxanthromicin A |
| hemi-Oxanthromicin A |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9722 | 97.22% |
| Caco-2 | + | 0.7054 | 70.54% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7857 | 78.57% |
| OATP2B1 inhibitior | - | 0.6883 | 68.83% |
| OATP1B1 inhibitior | + | 0.8742 | 87.42% |
| OATP1B3 inhibitior | - | 0.2466 | 24.66% |
| MATE1 inhibitior | - | 0.6200 | 62.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5606 | 56.06% |
| P-glycoprotein inhibitior | - | 0.9273 | 92.73% |
| P-glycoprotein substrate | - | 0.8668 | 86.68% |
| CYP3A4 substrate | - | 0.5081 | 50.81% |
| CYP2C9 substrate | - | 0.6298 | 62.98% |
| CYP2D6 substrate | - | 0.8956 | 89.56% |
| CYP3A4 inhibition | - | 0.8909 | 89.09% |
| CYP2C9 inhibition | - | 0.7900 | 79.00% |
| CYP2C19 inhibition | - | 0.9727 | 97.27% |
| CYP2D6 inhibition | - | 0.9110 | 91.10% |
| CYP1A2 inhibition | - | 0.6963 | 69.63% |
| CYP2C8 inhibition | - | 0.6549 | 65.49% |
| CYP inhibitory promiscuity | - | 0.8683 | 86.83% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8912 | 89.12% |
| Carcinogenicity (trinary) | Non-required | 0.6325 | 63.25% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | + | 0.7517 | 75.17% |
| Skin irritation | - | 0.5978 | 59.78% |
| Skin corrosion | - | 0.9241 | 92.41% |
| Ames mutagenesis | + | 0.5658 | 56.58% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7035 | 70.35% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6982 | 69.82% |
| skin sensitisation | - | 0.8590 | 85.90% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.4905 | 49.05% |
| Acute Oral Toxicity (c) | III | 0.6437 | 64.37% |
| Estrogen receptor binding | + | 0.6958 | 69.58% |
| Androgen receptor binding | + | 0.6354 | 63.54% |
| Thyroid receptor binding | - | 0.5648 | 56.48% |
| Glucocorticoid receptor binding | + | 0.7181 | 71.81% |
| Aromatase binding | - | 0.6198 | 61.98% |
| PPAR gamma | + | 0.6713 | 67.13% |
| Honey bee toxicity | - | 0.9711 | 97.11% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9936 | 99.36% |
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 | 98.14% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.46% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.67% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.25% | 99.15% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 90.70% | 94.42% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.13% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.43% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.00% | 99.23% |
| CHEMBL3194 | P02766 | Transthyretin | 81.08% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.40% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 127054556 |
| LOTUS | LTS0004359 |
| wikiData | Q75057024 |