Curtisian S
| Internal ID | 88046c9e-b2fb-4c51-b15b-6b5fd592d7af |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls |
| IUPAC Name | [2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)-4-(3-phenylpropanoyloxy)phenyl] butanoate |
| SMILES (Canonical) | CCCC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)O)OC(=O)CCC3=CC=CC=C3)C4=CC=C(C=C4)O)O |
| SMILES (Isomeric) | CCCC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)O)OC(=O)CCC3=CC=CC=C3)C4=CC=C(C=C4)O)O |
| InChI | InChI=1S/C31H28O8/c1-2-6-24(34)38-30-26(20-10-14-22(32)15-11-20)29(37)31(27(28(30)36)21-12-16-23(33)17-13-21)39-25(35)18-9-19-7-4-3-5-8-19/h3-5,7-8,10-17,32-33,36-37H,2,6,9,18H2,1H3 |
| InChI Key | SVLSQEIMBRIJPA-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H28O8 |
| Molecular Weight | 528.50 g/mol |
| Exact Mass | 528.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 6.09 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| CHEMBL560586 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9735 | 97.35% |
| Caco-2 | - | 0.8141 | 81.41% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8934 | 89.34% |
| OATP2B1 inhibitior | + | 0.5718 | 57.18% |
| OATP1B1 inhibitior | + | 0.7741 | 77.41% |
| OATP1B3 inhibitior | + | 0.9014 | 90.14% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9607 | 96.07% |
| P-glycoprotein inhibitior | + | 0.8536 | 85.36% |
| P-glycoprotein substrate | - | 0.7414 | 74.14% |
| CYP3A4 substrate | + | 0.5532 | 55.32% |
| CYP2C9 substrate | - | 0.6092 | 60.92% |
| CYP2D6 substrate | - | 0.8168 | 81.68% |
| CYP3A4 inhibition | - | 0.9503 | 95.03% |
| CYP2C9 inhibition | + | 0.7050 | 70.50% |
| CYP2C19 inhibition | - | 0.6330 | 63.30% |
| CYP2D6 inhibition | - | 0.8901 | 89.01% |
| CYP1A2 inhibition | + | 0.6242 | 62.42% |
| CYP2C8 inhibition | + | 0.9561 | 95.61% |
| CYP inhibitory promiscuity | - | 0.7825 | 78.25% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7476 | 74.76% |
| Carcinogenicity (trinary) | Non-required | 0.6174 | 61.74% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.7339 | 73.39% |
| Skin irritation | - | 0.8208 | 82.08% |
| Skin corrosion | - | 0.9068 | 90.68% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6676 | 66.76% |
| Micronuclear | - | 0.5841 | 58.41% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9171 | 91.71% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7878 | 78.78% |
| Acute Oral Toxicity (c) | III | 0.7801 | 78.01% |
| Estrogen receptor binding | + | 0.8653 | 86.53% |
| Androgen receptor binding | + | 0.8465 | 84.65% |
| Thyroid receptor binding | + | 0.5383 | 53.83% |
| Glucocorticoid receptor binding | + | 0.8003 | 80.03% |
| Aromatase binding | + | 0.5380 | 53.80% |
| PPAR gamma | + | 0.6991 | 69.91% |
| Honey bee toxicity | - | 0.8729 | 87.29% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5445 | 54.45% |
| 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 | 98.77% | 98.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 96.08% | 91.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.43% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.17% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.13% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.77% | 94.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.64% | 95.50% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 89.27% | 92.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.11% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.07% | 94.45% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 85.97% | 95.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.70% | 95.56% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 81.57% | 98.35% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.03% | 95.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 45269193 |
| LOTUS | LTS0010477 |
| wikiData | Q77574071 |