[4-[(3S)-3-carboxyoxybutanoyl]oxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] 3-methylcyclopent-3-ene-1-carboxylate
| Internal ID | 5a7e6265-4128-438c-ae1a-df0dc5e6ff5f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls |
| IUPAC Name | [4-[(3S)-3-carboxyoxybutanoyl]oxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] 3-methylcyclopent-3-ene-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H28O11/c1-15-3-4-19(13-15)29(36)41-28-24(18-7-11-21(32)12-8-18)25(34)27(40-22(33)14-16(2)39-30(37)38)23(26(28)35)17-5-9-20(31)10-6-17/h3,5-12,16,19,31-32,34-35H,4,13-14H2,1-2H3,(H,37,38)/t16-,19?/m0/s1 |
| InChI Key | NODDHGHNRUGWRA-UCFFOFKASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H28O11 |
| Molecular Weight | 564.50 g/mol |
| Exact Mass | 564.16316171 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 5.48 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [4-[(3S)-3-carboxyoxybutanoyl]oxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] 3-methylcyclopent-3-ene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/d247cce0-873a-11ee-899c-cb7ae0bd1b5b.jpg "2D Structure of [4-[(3S)-3-carboxyoxybutanoyl]oxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] 3-methylcyclopent-3-ene-1-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9847 | 98.47% |
| Caco-2 | - | 0.8214 | 82.14% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8731 | 87.31% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.8651 | 86.51% |
| OATP1B3 inhibitior | + | 0.8798 | 87.98% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9753 | 97.53% |
| P-glycoprotein inhibitior | + | 0.7638 | 76.38% |
| P-glycoprotein substrate | - | 0.6563 | 65.63% |
| CYP3A4 substrate | + | 0.6148 | 61.48% |
| CYP2C9 substrate | - | 0.6063 | 60.63% |
| CYP2D6 substrate | - | 0.8316 | 83.16% |
| CYP3A4 inhibition | - | 0.7599 | 75.99% |
| CYP2C9 inhibition | + | 0.5198 | 51.98% |
| CYP2C19 inhibition | + | 0.5732 | 57.32% |
| CYP2D6 inhibition | - | 0.7719 | 77.19% |
| CYP1A2 inhibition | + | 0.5977 | 59.77% |
| CYP2C8 inhibition | + | 0.7636 | 76.36% |
| CYP inhibitory promiscuity | + | 0.7252 | 72.52% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8261 | 82.61% |
| Carcinogenicity (trinary) | Non-required | 0.5884 | 58.84% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.8640 | 86.40% |
| Skin irritation | - | 0.7915 | 79.15% |
| Skin corrosion | - | 0.9449 | 94.49% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4096 | 40.96% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.6943 | 69.43% |
| skin sensitisation | - | 0.7728 | 77.28% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.7621 | 76.21% |
| Acute Oral Toxicity (c) | III | 0.4709 | 47.09% |
| Estrogen receptor binding | + | 0.8316 | 83.16% |
| Androgen receptor binding | + | 0.8688 | 86.88% |
| Thyroid receptor binding | + | 0.5709 | 57.09% |
| Glucocorticoid receptor binding | + | 0.7417 | 74.17% |
| Aromatase binding | - | 0.5071 | 50.71% |
| PPAR gamma | - | 0.4857 | 48.57% |
| Honey bee toxicity | - | 0.8070 | 80.70% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5495 | 54.95% |
| 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 | 97.94% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.47% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.59% | 99.15% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.67% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.09% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.02% | 97.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.51% | 91.11% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 89.14% | 91.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.62% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.73% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.38% | 90.71% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 85.90% | 83.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.45% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.39% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.97% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.58% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.03% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.18% | 97.09% |
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 | 139589376 |
| LOTUS | LTS0234526 |
| wikiData | Q105182495 |