Curtisian U
| Internal ID | f3fbbeee-6b32-4f65-896c-3ee11bcc08e0 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls |
| IUPAC Name | [2,5-diacetyloxy-4-[(3R)-3-hydroxybutanoyl]oxy-3,6-bis(4-hydroxyphenyl)phenyl] (3R)-3-hydroxybutanoate |
| SMILES (Canonical) | CC(CC(=O)OC1=C(C(=C(C(=C1OC(=O)C)C2=CC=C(C=C2)O)OC(=O)CC(C)O)OC(=O)C)C3=CC=C(C=C3)O)O |
| SMILES (Isomeric) | C[C@H](CC(=O)OC1=C(C(=C(C(=C1OC(=O)C)C2=CC=C(C=C2)O)OC(=O)C[C@@H](C)O)OC(=O)C)C3=CC=C(C=C3)O)O |
| InChI | InChI=1S/C30H30O12/c1-15(31)13-23(37)41-29-25(19-5-9-21(35)10-6-19)28(40-18(4)34)30(42-24(38)14-16(2)32)26(27(29)39-17(3)33)20-7-11-22(36)12-8-20/h5-12,15-16,31-32,35-36H,13-14H2,1-4H3/t15-,16-/m1/s1 |
| InChI Key | ASLFGEZJFDFJAM-HZPDHXFCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H30O12 |
| Molecular Weight | 582.60 g/mol |
| Exact Mass | 582.17372639 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.64 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| [2,5-diacetyloxy-4-[(3R)-3-hydroxybutanoyl]oxy-3,6-bis(4-hydroxyphenyl)phenyl] (3R)-3-hydroxybutanoate |
| (2,5-diacetyloxy-4-((3R)-3-hydroxybutanoyl)oxy-3,6-bis(4-hydroxyphenyl)phenyl) (3R)-3-hydroxybutanoate |
| RefChem:128931 |
| CHEMBL541186 |
| CHEBI:219229 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9769 | 97.69% |
| Caco-2 | - | 0.7731 | 77.31% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8710 | 87.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9053 | 90.53% |
| OATP1B3 inhibitior | - | 0.3735 | 37.35% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9866 | 98.66% |
| P-glycoprotein inhibitior | + | 0.7888 | 78.88% |
| P-glycoprotein substrate | - | 0.8524 | 85.24% |
| CYP3A4 substrate | - | 0.5453 | 54.53% |
| CYP2C9 substrate | - | 0.6063 | 60.63% |
| CYP2D6 substrate | - | 0.7909 | 79.09% |
| CYP3A4 inhibition | - | 0.9435 | 94.35% |
| CYP2C9 inhibition | - | 0.7993 | 79.93% |
| CYP2C19 inhibition | - | 0.8730 | 87.30% |
| CYP2D6 inhibition | - | 0.8351 | 83.51% |
| CYP1A2 inhibition | - | 0.6044 | 60.44% |
| CYP2C8 inhibition | + | 0.4781 | 47.81% |
| CYP inhibitory promiscuity | - | 0.8779 | 87.79% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7542 | 75.42% |
| Carcinogenicity (trinary) | Non-required | 0.6583 | 65.83% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.8534 | 85.34% |
| Skin irritation | - | 0.8951 | 89.51% |
| Skin corrosion | - | 0.9636 | 96.36% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4498 | 44.98% |
| Micronuclear | + | 0.6259 | 62.59% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.9035 | 90.35% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.6755 | 67.55% |
| Acute Oral Toxicity (c) | III | 0.6606 | 66.06% |
| Estrogen receptor binding | + | 0.7867 | 78.67% |
| Androgen receptor binding | + | 0.8810 | 88.10% |
| Thyroid receptor binding | - | 0.5384 | 53.84% |
| Glucocorticoid receptor binding | + | 0.7139 | 71.39% |
| Aromatase binding | + | 0.5330 | 53.30% |
| PPAR gamma | + | 0.6149 | 61.49% |
| Honey bee toxicity | - | 0.8606 | 86.06% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7350 | 73.50% |
| Fish aquatic toxicity | + | 0.9923 | 99.23% |
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 | 97.60% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.31% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.53% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.75% | 85.14% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.83% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.58% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.51% | 99.15% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.64% | 91.11% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.02% | 93.10% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 83.66% | 98.35% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.56% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.51% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.62% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.54% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.13% | 86.33% |
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 | 45268317 |
| LOTUS | LTS0234686 |
| wikiData | Q104917914 |