Curtisian C
| Internal ID | cc4d3559-5879-4c67-a643-7b3717eb62bf |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | [4-acetyloxy-2,5-bis(3-acetyloxybutanoyloxy)-3,6-bis(4-hydroxyphenyl)phenyl] 3-hydroxybutanoate |
| SMILES (Canonical) | CC(CC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)OC(=O)CC(C)OC(=O)C)OC(=O)C)C3=CC=C(C=C3)O)OC(=O)CC(C)OC(=O)C)O |
| SMILES (Isomeric) | CC(CC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)OC(=O)CC(C)OC(=O)C)OC(=O)C)C3=CC=C(C=C3)O)OC(=O)CC(C)OC(=O)C)O |
| InChI | InChI=1S/C36H38O15/c1-18(37)15-28(43)49-36-32(25-9-13-27(42)14-10-25)34(50-29(44)16-19(2)46-21(4)38)33(48-23(6)40)31(24-7-11-26(41)12-8-24)35(36)51-30(45)17-20(3)47-22(5)39/h7-14,18-20,37,41-42H,15-17H2,1-6H3 |
| InChI Key | OOCWZGJDLBNMPT-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C36H38O15 |
| Molecular Weight | 710.70 g/mol |
| Exact Mass | 710.22107050 g/mol |
| Topological Polar Surface Area (TPSA) | 218.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.53 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 14 |
| 3'-(acetyloxy)-4,4''-dihydroxy-6'-[(3-hydroxybutanoyl)oxy]-1,1':4',1''-terphenyl-2',5'-diyl bis[3-(acetyloxy)butanoate] |
| CHEBI:65698 |
| Q27134181 |
| [4-acetyloxy-2,5-bis(3-acetyloxybutanoyloxy)-3,6-bis(4-hydroxyphenyl)phenyl] 3-hydroxybutanoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9750 | 97.50% |
| Caco-2 | - | 0.8305 | 83.05% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8599 | 85.99% |
| OATP2B1 inhibitior | - | 0.7155 | 71.55% |
| OATP1B1 inhibitior | + | 0.8975 | 89.75% |
| OATP1B3 inhibitior | - | 0.3532 | 35.32% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9745 | 97.45% |
| P-glycoprotein inhibitior | + | 0.8287 | 82.87% |
| P-glycoprotein substrate | - | 0.7648 | 76.48% |
| CYP3A4 substrate | + | 0.5217 | 52.17% |
| CYP2C9 substrate | - | 0.6063 | 60.63% |
| CYP2D6 substrate | - | 0.7909 | 79.09% |
| CYP3A4 inhibition | - | 0.9307 | 93.07% |
| CYP2C9 inhibition | - | 0.7341 | 73.41% |
| CYP2C19 inhibition | - | 0.8626 | 86.26% |
| CYP2D6 inhibition | - | 0.8804 | 88.04% |
| CYP1A2 inhibition | - | 0.6075 | 60.75% |
| CYP2C8 inhibition | + | 0.5841 | 58.41% |
| CYP inhibitory promiscuity | - | 0.8478 | 84.78% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7811 | 78.11% |
| Carcinogenicity (trinary) | Non-required | 0.6439 | 64.39% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.8929 | 89.29% |
| Skin irritation | - | 0.8909 | 89.09% |
| Skin corrosion | - | 0.9684 | 96.84% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6444 | 64.44% |
| Micronuclear | + | 0.5859 | 58.59% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8656 | 86.56% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.7537 | 75.37% |
| Acute Oral Toxicity (c) | III | 0.6759 | 67.59% |
| Estrogen receptor binding | + | 0.8070 | 80.70% |
| Androgen receptor binding | + | 0.8594 | 85.94% |
| Thyroid receptor binding | + | 0.5475 | 54.75% |
| Glucocorticoid receptor binding | + | 0.7597 | 75.97% |
| Aromatase binding | + | 0.5959 | 59.59% |
| PPAR gamma | + | 0.6627 | 66.27% |
| Honey bee toxicity | - | 0.8188 | 81.88% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6550 | 65.50% |
| Fish aquatic toxicity | + | 0.9926 | 99.26% |
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 | 97.95% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.31% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.63% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.55% | 85.14% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.98% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.42% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.42% | 99.15% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.96% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.61% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.17% | 95.89% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.04% | 93.10% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.84% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.55% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.72% | 86.92% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.66% | 96.95% |
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 | 10349856 |
| LOTUS | LTS0193621 |
| wikiData | Q27134181 |