Protocetraric acid
| Internal ID | ecdaaa92-95d5-4566-8c46-52adfe95a0dc |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 10-formyl-3,9-dihydroxy-4-(hydroxymethyl)-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H14O9/c1-6-3-10(21)8(4-19)15-11(6)18(25)27-16-9(5-20)13(22)12(17(23)24)7(2)14(16)26-15/h3-4,20-22H,5H2,1-2H3,(H,23,24) |
| InChI Key | VOXMONAUSQZPTP-UHFFFAOYSA-N |
| Popularity | 15 references in papers |
| Molecular Formula | C18H14O9 |
| Molecular Weight | 374.30 g/mol |
| Exact Mass | 374.06378202 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.04 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| 489-51-0 |
| 10-formyl-3,9-dihydroxy-4-(hydroxymethyl)-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid |
| 4-Formyl-3,8-dihydroxy-9-(hydroxymethyl)-1,6-dimethyl-11-oxo-11H-dibenzo(b,e)(1,4)dioxepin-7-carboxylic acid |
| 4-Formyl-3,8-dihydroxy-9-(hydroxymethyl)-1,6-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepin-7-carboxylic acid |
| SCHEMBL17988248 |
| DTXSID70197633 |
| CHEBI:144203 |
| AKOS040734852 |
| 11H-Dibenzo(b,e)(1,4)dioxepin-7-carboxylic acid, 4-formyl-3,8-dihydroxy-9-(hydroxymethyl)-1,6-dimethyl-11-oxo- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8577 | 85.77% |
| Caco-2 | - | 0.5873 | 58.73% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5288 | 52.88% |
| OATP2B1 inhibitior | - | 0.5670 | 56.70% |
| OATP1B1 inhibitior | - | 0.5145 | 51.45% |
| OATP1B3 inhibitior | - | 0.2176 | 21.76% |
| MATE1 inhibitior | - | 0.5600 | 56.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7710 | 77.10% |
| P-glycoprotein inhibitior | - | 0.8437 | 84.37% |
| P-glycoprotein substrate | - | 0.8730 | 87.30% |
| CYP3A4 substrate | - | 0.5075 | 50.75% |
| CYP2C9 substrate | + | 0.7695 | 76.95% |
| CYP2D6 substrate | - | 0.8881 | 88.81% |
| CYP3A4 inhibition | - | 0.8777 | 87.77% |
| CYP2C9 inhibition | - | 0.7228 | 72.28% |
| CYP2C19 inhibition | - | 0.8455 | 84.55% |
| CYP2D6 inhibition | - | 0.9584 | 95.84% |
| CYP1A2 inhibition | - | 0.8775 | 87.75% |
| CYP2C8 inhibition | + | 0.6202 | 62.02% |
| CYP inhibitory promiscuity | - | 0.8497 | 84.97% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9343 | 93.43% |
| Carcinogenicity (trinary) | Non-required | 0.7527 | 75.27% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | + | 0.8393 | 83.93% |
| Skin irritation | - | 0.7503 | 75.03% |
| Skin corrosion | - | 0.9404 | 94.04% |
| Ames mutagenesis | + | 0.6277 | 62.77% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5785 | 57.85% |
| Micronuclear | + | 0.6433 | 64.33% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8218 | 82.18% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6219 | 62.19% |
| Acute Oral Toxicity (c) | II | 0.3968 | 39.68% |
| Estrogen receptor binding | + | 0.8657 | 86.57% |
| Androgen receptor binding | + | 0.6493 | 64.93% |
| Thyroid receptor binding | - | 0.6818 | 68.18% |
| Glucocorticoid receptor binding | + | 0.5904 | 59.04% |
| Aromatase binding | - | 0.5552 | 55.52% |
| PPAR gamma | + | 0.6199 | 61.99% |
| Honey bee toxicity | - | 0.9474 | 94.74% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9541 | 95.41% |
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 |
|---|---|---|---|---|
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 97.98% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.83% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.60% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.64% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.51% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.79% | 89.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.44% | 91.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.48% | 94.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.44% | 95.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.01% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.82% | 99.15% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.60% | 86.92% |
| CHEMBL3194 | P02766 | Transthyretin | 81.45% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.56% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 5489486 |
| LOTUS | LTS0035696 |
| wikiData | Q83070443 |