Curtisian H
| Internal ID | d1ac5cb6-8cfb-4f84-b7fe-af6c51801f90 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls |
| IUPAC Name | [4-[(3S)-3-acetyloxybutanoyl]oxy-3-[(3S)-3-hydroxybutanoyl]oxy-2,5-bis(4-hydroxyphenyl)-6-(3-phenylpropanoyloxy)phenyl] (3S)-3-hydroxybutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H42O14/c1-23(42)20-33(48)53-39-37(29-13-17-31(46)18-14-29)40(54-34(49)21-24(2)43)41(55-35(50)22-25(3)51-26(4)44)36(28-11-15-30(45)16-12-28)38(39)52-32(47)19-10-27-8-6-5-7-9-27/h5-9,11-18,23-25,42-43,45-46H,10,19-22H2,1-4H3/t23-,24-,25-/m0/s1 |
| InChI Key | GAVALSYCEOIAGJ-SDHOMARFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H42O14 |
| Molecular Weight | 758.80 g/mol |
| Exact Mass | 758.25745601 g/mol |
| Topological Polar Surface Area (TPSA) | 212.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.57 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 16 |
| [4-[(3S)-3-acetyloxybutanoyl]oxy-3-[(3S)-3-hydroxybutanoyl]oxy-2,5-bis(4-hydroxyphenyl)-6-(3-phenylpropanoyloxy)phenyl] (3S)-3-hydroxybutanoate |
| (4-((3S)-3-acetyloxybutanoyl)oxy-3-((3S)-3-hydroxybutanoyl)oxy-2,5-bis(4-hydroxyphenyl)-6-(3-phenylpropanoyloxy)phenyl) (3S)-3-hydroxybutanoate |
| RefChem:128918 |
| 623573-53-5 |
| CHEBI:201805 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9654 | 96.54% |
| Caco-2 | - | 0.8569 | 85.69% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8893 | 88.93% |
| OATP2B1 inhibitior | + | 0.5703 | 57.03% |
| OATP1B1 inhibitior | + | 0.8817 | 88.17% |
| OATP1B3 inhibitior | - | 0.2632 | 26.32% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9912 | 99.12% |
| P-glycoprotein inhibitior | + | 0.8276 | 82.76% |
| P-glycoprotein substrate | - | 0.5540 | 55.40% |
| CYP3A4 substrate | + | 0.6047 | 60.47% |
| CYP2C9 substrate | - | 0.6063 | 60.63% |
| CYP2D6 substrate | - | 0.7909 | 79.09% |
| CYP3A4 inhibition | - | 0.9040 | 90.40% |
| CYP2C9 inhibition | - | 0.6661 | 66.61% |
| CYP2C19 inhibition | - | 0.8650 | 86.50% |
| CYP2D6 inhibition | - | 0.9106 | 91.06% |
| CYP1A2 inhibition | - | 0.5501 | 55.01% |
| CYP2C8 inhibition | + | 0.8025 | 80.25% |
| CYP inhibitory promiscuity | - | 0.8809 | 88.09% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7211 | 72.11% |
| Carcinogenicity (trinary) | Non-required | 0.6680 | 66.80% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.9050 | 90.50% |
| Skin irritation | - | 0.8541 | 85.41% |
| Skin corrosion | - | 0.9459 | 94.59% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7249 | 72.49% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.9046 | 90.46% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5950 | 59.50% |
| Acute Oral Toxicity (c) | III | 0.7228 | 72.28% |
| Estrogen receptor binding | + | 0.8341 | 83.41% |
| Androgen receptor binding | + | 0.8895 | 88.95% |
| Thyroid receptor binding | + | 0.5774 | 57.74% |
| Glucocorticoid receptor binding | + | 0.7509 | 75.09% |
| Aromatase binding | - | 0.5053 | 50.53% |
| PPAR gamma | + | 0.7058 | 70.58% |
| Honey bee toxicity | - | 0.7181 | 71.81% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9872 | 98.72% |
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 | 99.38% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.04% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 97.31% | 89.76% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.73% | 85.14% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.07% | 94.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.79% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.98% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.87% | 86.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.04% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.71% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.19% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.02% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.18% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.10% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.09% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.52% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.17% | 96.95% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.56% | 92.67% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 80.33% | 97.53% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 80.02% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21576513 |
| LOTUS | LTS0152842 |
| wikiData | Q77310917 |