15G256beta-2
| Internal ID | 4b94c86b-5547-43be-b186-cba9e05cf132 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | (3R)-3-[2-[(2R)-2-[(3R)-3-[2,4-dihydroxy-6-[(2R)-2-[(3R)-3-hydroxybutanoyl]oxypropyl]benzoyl]oxybutanoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxybutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H40O15/c1-15(33)6-27(40)44-16(2)7-20-11-22(34)14-25(37)30(20)32(43)47-19(5)10-28(41)45-17(3)8-21-12-23(35)13-24(36)29(21)31(42)46-18(4)9-26(38)39/h11-19,33-37H,6-10H2,1-5H3,(H,38,39)/t15-,16-,17-,18-,19-/m1/s1 |
| InChI Key | APXPXGLEPCQMPK-FVVUREQNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H40O15 |
| Molecular Weight | 664.60 g/mol |
| Exact Mass | 664.23672056 g/mol |
| Topological Polar Surface Area (TPSA) | 244.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 2.88 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 16 |
| (3R)-3-[2-[(2R)-2-[(3R)-3-[2,4-dihydroxy-6-[(2R)-2-[(3R)-3-hydroxybutanoyl]oxypropyl]benzoyl]oxybutanoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxybutanoic acid |
| (3R)-3-(2-((2R)-2-((3R)-3-(2,4-dihydroxy-6-((2R)-2-((3R)-3-hydroxybutanoyl)oxypropyl)benzoyl)oxybutanoyl)oxypropyl)-4,6-dihydroxybenzoyl)oxybutanoic acid |
| RefChem:78905 |
| CHEBI:206331 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9123 | 91.23% |
| Caco-2 | - | 0.8273 | 82.73% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8450 | 84.50% |
| OATP2B1 inhibitior | - | 0.7136 | 71.36% |
| OATP1B1 inhibitior | + | 0.8765 | 87.65% |
| OATP1B3 inhibitior | + | 0.8090 | 80.90% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7572 | 75.72% |
| P-glycoprotein inhibitior | + | 0.7591 | 75.91% |
| P-glycoprotein substrate | - | 0.7522 | 75.22% |
| CYP3A4 substrate | + | 0.5253 | 52.53% |
| CYP2C9 substrate | - | 0.5981 | 59.81% |
| CYP2D6 substrate | - | 0.8702 | 87.02% |
| CYP3A4 inhibition | - | 0.6449 | 64.49% |
| CYP2C9 inhibition | - | 0.6519 | 65.19% |
| CYP2C19 inhibition | - | 0.7511 | 75.11% |
| CYP2D6 inhibition | - | 0.8169 | 81.69% |
| CYP1A2 inhibition | - | 0.5666 | 56.66% |
| CYP2C8 inhibition | - | 0.5728 | 57.28% |
| CYP inhibitory promiscuity | - | 0.7609 | 76.09% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8222 | 82.22% |
| Carcinogenicity (trinary) | Non-required | 0.7467 | 74.67% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.9079 | 90.79% |
| Skin irritation | - | 0.8564 | 85.64% |
| Skin corrosion | - | 0.9413 | 94.13% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6812 | 68.12% |
| Micronuclear | - | 0.5041 | 50.41% |
| Hepatotoxicity | + | 0.5959 | 59.59% |
| skin sensitisation | - | 0.8779 | 87.79% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5213 | 52.13% |
| Estrogen receptor binding | + | 0.7033 | 70.33% |
| Androgen receptor binding | + | 0.7512 | 75.12% |
| Thyroid receptor binding | + | 0.5218 | 52.18% |
| Glucocorticoid receptor binding | + | 0.7457 | 74.57% |
| Aromatase binding | + | 0.6026 | 60.26% |
| PPAR gamma | + | 0.6225 | 62.25% |
| Honey bee toxicity | - | 0.8090 | 80.90% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9956 | 99.56% |
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 | 97.65% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.53% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.31% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.93% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.65% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.65% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.44% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.43% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.06% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.91% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.79% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.25% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.84% | 96.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.69% | 95.89% |
| CHEMBL3194 | P02766 | Transthyretin | 80.62% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.31% | 89.00% |
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 | 21776888 |
| LOTUS | LTS0079971 |
| wikiData | Q77514965 |