[2,5-dihydroxy-4-[(3S)-3-hydroxybutanoyl]oxy-3,6-bis(4-hydroxyphenyl)phenyl] 3-methylcyclopent-3-ene-1-carboxylate
| Internal ID | f92fdc30-8447-41eb-9aff-cf8f023c0cf0 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls |
| IUPAC Name | [2,5-dihydroxy-4-[(3S)-3-hydroxybutanoyl]oxy-3,6-bis(4-hydroxyphenyl)phenyl] 3-methylcyclopent-3-ene-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H28O9/c1-15-3-4-19(13-15)29(36)38-28-24(18-7-11-21(32)12-8-18)25(34)27(37-22(33)14-16(2)30)23(26(28)35)17-5-9-20(31)10-6-17/h3,5-12,16,19,30-32,34-35H,4,13-14H2,1-2H3/t16-,19?/m0/s1 |
| InChI Key | VVDOLPJEDSUPSQ-UCFFOFKASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H28O9 |
| Molecular Weight | 520.50 g/mol |
| Exact Mass | 520.17333247 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.78 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [2,5-dihydroxy-4-[(3S)-3-hydroxybutanoyl]oxy-3,6-bis(4-hydroxyphenyl)phenyl] 3-methylcyclopent-3-ene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/e2df1d80-83ee-11ee-9ffe-b3a861868d1b.jpg "2D Structure of [2,5-dihydroxy-4-[(3S)-3-hydroxybutanoyl]oxy-3,6-bis(4-hydroxyphenyl)phenyl] 3-methylcyclopent-3-ene-1-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | - | 0.8097 | 80.97% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8426 | 84.26% |
| OATP2B1 inhibitior | - | 0.5694 | 56.94% |
| OATP1B1 inhibitior | + | 0.8793 | 87.93% |
| OATP1B3 inhibitior | + | 0.8692 | 86.92% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9703 | 97.03% |
| P-glycoprotein inhibitior | + | 0.7586 | 75.86% |
| P-glycoprotein substrate | - | 0.6867 | 68.67% |
| CYP3A4 substrate | + | 0.6065 | 60.65% |
| CYP2C9 substrate | - | 0.6012 | 60.12% |
| CYP2D6 substrate | - | 0.8150 | 81.50% |
| CYP3A4 inhibition | - | 0.8398 | 83.98% |
| CYP2C9 inhibition | - | 0.5308 | 53.08% |
| CYP2C19 inhibition | - | 0.5356 | 53.56% |
| CYP2D6 inhibition | - | 0.7985 | 79.85% |
| CYP1A2 inhibition | + | 0.5225 | 52.25% |
| CYP2C8 inhibition | + | 0.7434 | 74.34% |
| CYP inhibitory promiscuity | - | 0.5599 | 55.99% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8339 | 83.39% |
| Carcinogenicity (trinary) | Non-required | 0.5977 | 59.77% |
| Eye corrosion | - | 0.9945 | 99.45% |
| Eye irritation | - | 0.8042 | 80.42% |
| Skin irritation | - | 0.7880 | 78.80% |
| Skin corrosion | - | 0.9534 | 95.34% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3680 | 36.80% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.6212 | 62.12% |
| skin sensitisation | - | 0.7052 | 70.52% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6119 | 61.19% |
| Acute Oral Toxicity (c) | III | 0.4203 | 42.03% |
| Estrogen receptor binding | + | 0.8301 | 83.01% |
| Androgen receptor binding | + | 0.8709 | 87.09% |
| Thyroid receptor binding | + | 0.5706 | 57.06% |
| Glucocorticoid receptor binding | + | 0.7160 | 71.60% |
| Aromatase binding | - | 0.4889 | 48.89% |
| PPAR gamma | + | 0.5453 | 54.53% |
| Honey bee toxicity | - | 0.8144 | 81.44% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5950 | 59.50% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 97.65% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.93% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 94.28% | 97.21% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.37% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.87% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.35% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.00% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.93% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.50% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.37% | 95.89% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 89.00% | 83.10% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.03% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.71% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.30% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.08% | 97.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.81% | 91.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.67% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.44% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.78% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.38% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.33% | 90.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.00% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139589375 |
| LOTUS | LTS0152087 |
| wikiData | Q105297603 |