Curtisian T
| Internal ID | 179b7606-e055-40a7-984a-a5750e5cc462 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | [4-[(3R)-3-acetyloxybutanoyl]oxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] benzoate |
| SMILES (Canonical) | CC(CC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)O)OC(=O)C3=CC=CC=C3)C4=CC=C(C=C4)O)O)OC(=O)C |
| SMILES (Isomeric) | C[C@H](CC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)O)OC(=O)C3=CC=CC=C3)C4=CC=C(C=C4)O)O)OC(=O)C |
| InChI | InChI=1S/C31H26O10/c1-17(39-18(2)32)16-24(35)40-29-25(19-8-12-22(33)13-9-19)28(37)30(41-31(38)21-6-4-3-5-7-21)26(27(29)36)20-10-14-23(34)15-11-20/h3-15,17,33-34,36-37H,16H2,1-2H3/t17-/m1/s1 |
| InChI Key | PCPNXNRHKXNURV-QGZVFWFLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H26O10 |
| Molecular Weight | 558.50 g/mol |
| Exact Mass | 558.15259702 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.31 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| CHEMBL561264 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9656 | 96.56% |
| Caco-2 | - | 0.8583 | 85.83% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.9044 | 90.44% |
| OATP2B1 inhibitior | - | 0.5700 | 57.00% |
| OATP1B1 inhibitior | + | 0.8335 | 83.35% |
| OATP1B3 inhibitior | - | 0.2479 | 24.79% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9402 | 94.02% |
| P-glycoprotein inhibitior | + | 0.8192 | 81.92% |
| P-glycoprotein substrate | - | 0.7974 | 79.74% |
| CYP3A4 substrate | + | 0.5441 | 54.41% |
| CYP2C9 substrate | - | 0.5764 | 57.64% |
| CYP2D6 substrate | - | 0.8419 | 84.19% |
| CYP3A4 inhibition | - | 0.9278 | 92.78% |
| CYP2C9 inhibition | + | 0.6319 | 63.19% |
| CYP2C19 inhibition | - | 0.6610 | 66.10% |
| CYP2D6 inhibition | - | 0.8359 | 83.59% |
| CYP1A2 inhibition | - | 0.5125 | 51.25% |
| CYP2C8 inhibition | + | 0.8285 | 82.85% |
| CYP inhibitory promiscuity | - | 0.7001 | 70.01% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7877 | 78.77% |
| Carcinogenicity (trinary) | Non-required | 0.6395 | 63.95% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.8092 | 80.92% |
| Skin irritation | - | 0.8812 | 88.12% |
| Skin corrosion | - | 0.9576 | 95.76% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5594 | 55.94% |
| Micronuclear | + | 0.5901 | 59.01% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8592 | 85.92% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5410 | 54.10% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5848 | 58.48% |
| Acute Oral Toxicity (c) | III | 0.6599 | 65.99% |
| Estrogen receptor binding | + | 0.8294 | 82.94% |
| Androgen receptor binding | + | 0.8866 | 88.66% |
| Thyroid receptor binding | + | 0.5764 | 57.64% |
| Glucocorticoid receptor binding | + | 0.7309 | 73.09% |
| Aromatase binding | - | 0.6153 | 61.53% |
| PPAR gamma | + | 0.6700 | 67.00% |
| Honey bee toxicity | - | 0.8618 | 86.18% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5355 | 53.55% |
| Fish aquatic toxicity | + | 0.9950 | 99.50% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.37% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.68% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.49% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.22% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.13% | 97.21% |
| CHEMBL240 | Q12809 | HERG | 88.76% | 89.76% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 87.52% | 95.64% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.68% | 95.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.50% | 99.15% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 86.32% | 97.53% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.74% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.28% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.23% | 95.89% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.72% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.69% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.78% | 89.00% |
| CHEMBL4267 | P37173 | TGF-beta receptor type II | 81.75% | 88.18% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.34% | 95.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.15% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.33% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.28% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 45267464 |
| LOTUS | LTS0141122 |
| wikiData | Q105205915 |