Carboxyacetylquercinic Acid
| Internal ID | 5fc748f8-fbba-49af-8c86-cff58d834c38 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3R,6R)-6-[(3R,5R,10S,13R,14R,17R)-3-(2-carboxyacetyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethyl-4-oxoheptanoic acid |
| SMILES (Canonical) | CC(CC(=O)C(C)C(C)C(=O)O)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)CC(=O)O)C)C)C |
| SMILES (Isomeric) | C[C@H](CC(=O)[C@H](C)C(C)C(=O)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)CC(=O)O)C)C)C |
| InChI | InChI=1S/C34H52O7/c1-19(17-25(35)20(2)21(3)30(39)40)22-11-15-34(8)24-9-10-26-31(4,5)27(41-29(38)18-28(36)37)13-14-32(26,6)23(24)12-16-33(22,34)7/h19-22,26-27H,9-18H2,1-8H3,(H,36,37)(H,39,40)/t19-,20-,21?,22-,26+,27-,32-,33-,34+/m1/s1 |
| InChI Key | WWJFQSXVIHXIBB-XUPAHRBUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H52O7 |
| Molecular Weight | 572.80 g/mol |
| Exact Mass | 572.37130399 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 7.07 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| CHEMBL448136 |
| 3alpha-carboxyacetoxyquercinic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | - | 0.8100 | 81.00% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8226 | 82.26% |
| OATP2B1 inhibitior | - | 0.5646 | 56.46% |
| OATP1B1 inhibitior | + | 0.6933 | 69.33% |
| OATP1B3 inhibitior | - | 0.2687 | 26.87% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.6043 | 60.43% |
| P-glycoprotein inhibitior | + | 0.7480 | 74.80% |
| P-glycoprotein substrate | - | 0.5510 | 55.10% |
| CYP3A4 substrate | + | 0.6754 | 67.54% |
| CYP2C9 substrate | - | 0.7970 | 79.70% |
| CYP2D6 substrate | - | 0.8786 | 87.86% |
| CYP3A4 inhibition | - | 0.7794 | 77.94% |
| CYP2C9 inhibition | - | 0.8516 | 85.16% |
| CYP2C19 inhibition | - | 0.9425 | 94.25% |
| CYP2D6 inhibition | - | 0.9613 | 96.13% |
| CYP1A2 inhibition | - | 0.8970 | 89.70% |
| CYP2C8 inhibition | + | 0.5938 | 59.38% |
| CYP inhibitory promiscuity | - | 0.9014 | 90.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6353 | 63.53% |
| Eye corrosion | - | 0.9939 | 99.39% |
| Eye irritation | - | 0.9154 | 91.54% |
| Skin irritation | + | 0.6724 | 67.24% |
| Skin corrosion | - | 0.9541 | 95.41% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3608 | 36.08% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7462 | 74.62% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6860 | 68.60% |
| Acute Oral Toxicity (c) | I | 0.8719 | 87.19% |
| Estrogen receptor binding | + | 0.7074 | 70.74% |
| Androgen receptor binding | + | 0.7673 | 76.73% |
| Thyroid receptor binding | + | 0.5157 | 51.57% |
| Glucocorticoid receptor binding | + | 0.8017 | 80.17% |
| Aromatase binding | + | 0.7708 | 77.08% |
| PPAR gamma | + | 0.6236 | 62.36% |
| Honey bee toxicity | - | 0.7797 | 77.97% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9971 | 99.71% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.57% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.32% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.79% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.37% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.09% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.18% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.12% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.64% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.58% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.33% | 94.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.15% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.25% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.58% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.32% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 12019179 |
| LOTUS | LTS0094503 |
| wikiData | Q105314093 |