CID 10529819
| Internal ID | 82a80ae9-d991-4851-a52e-93ea807dadb0 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H38O8/c1-15-9-10-20-26(7,29(15)14-28(24(33)37-29)23(32)16(2)17(3)35-28)12-11-19-25(5,6)36-22(31)13-21(27(19,20)8)34-18(4)30/h9,19-21H,10-14H2,1-8H3/t19-,20-,21-,26+,27-,28+,29-/m0/s1 |
| InChI Key | SAYCZGIAVNNJNU-QUDATIDPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H38O8 |
| Molecular Weight | 514.60 g/mol |
| Exact Mass | 514.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.35 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| orb1692430 |
| BDBM50499714 |
| MFCD09752758 |
| AKOS040756139 |
| HY-119697 |
| CS-0077826 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | - | 0.6122 | 61.22% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7662 | 76.62% |
| OATP2B1 inhibitior | - | 0.7226 | 72.26% |
| OATP1B1 inhibitior | + | 0.8154 | 81.54% |
| OATP1B3 inhibitior | - | 0.2451 | 24.51% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9732 | 97.32% |
| P-glycoprotein inhibitior | + | 0.7962 | 79.62% |
| P-glycoprotein substrate | - | 0.7116 | 71.16% |
| CYP3A4 substrate | + | 0.7052 | 70.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8965 | 89.65% |
| CYP3A4 inhibition | - | 0.7046 | 70.46% |
| CYP2C9 inhibition | - | 0.7996 | 79.96% |
| CYP2C19 inhibition | - | 0.7914 | 79.14% |
| CYP2D6 inhibition | - | 0.9455 | 94.55% |
| CYP1A2 inhibition | - | 0.6769 | 67.69% |
| CYP2C8 inhibition | + | 0.7879 | 78.79% |
| CYP inhibitory promiscuity | - | 0.8649 | 86.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4988 | 49.88% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.8365 | 83.65% |
| Skin irritation | - | 0.5533 | 55.33% |
| Skin corrosion | - | 0.8878 | 88.78% |
| Ames mutagenesis | - | 0.6237 | 62.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3797 | 37.97% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5959 | 59.59% |
| skin sensitisation | - | 0.7700 | 77.00% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.7415 | 74.15% |
| Acute Oral Toxicity (c) | III | 0.4208 | 42.08% |
| Estrogen receptor binding | + | 0.8076 | 80.76% |
| Androgen receptor binding | + | 0.7542 | 75.42% |
| Thyroid receptor binding | + | 0.6451 | 64.51% |
| Glucocorticoid receptor binding | + | 0.8516 | 85.16% |
| Aromatase binding | + | 0.8433 | 84.33% |
| PPAR gamma | + | 0.7115 | 71.15% |
| Honey bee toxicity | - | 0.7735 | 77.35% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9962 | 99.62% |
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 | 94.82% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.03% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.66% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.26% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.40% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.27% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.74% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.24% | 92.94% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.73% | 89.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.46% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.03% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.66% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.15% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.51% | 97.79% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.38% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.28% | 97.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.79% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.41% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.35% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.06% | 97.50% |
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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| PubChem | 10529819 |
| LOTUS | LTS0180288 |
| wikiData | Q105249220 |