15G256alpha-2
| Internal ID | 3ddeb64c-ec77-4e10-89d9-24603d4f887e |
| 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-[(2R)-2-[(3S)-3,4-dihydroxybutanoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxybutanoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxybutanoic acid |
| SMILES (Canonical) | CC(CC1=C(C(=CC(=C1)O)O)C(=O)OC(C)CC(=O)O)OC(=O)CC(C)OC(=O)C2=C(C=C(C=C2O)O)CC(C)OC(=O)CC(CO)O |
| SMILES (Isomeric) | C[C@H](CC1=C(C(=CC(=C1)O)O)C(=O)O[C@H](C)CC(=O)O)OC(=O)C[C@@H](C)OC(=O)C2=C(C=C(C=C2O)O)C[C@@H](C)OC(=O)C[C@@H](CO)O |
| InChI | InChI=1S/C32H40O16/c1-15(5-19-9-21(34)11-24(37)29(19)31(43)47-17(3)7-26(39)40)45-27(41)8-18(4)48-32(44)30-20(10-22(35)12-25(30)38)6-16(2)46-28(42)13-23(36)14-33/h9-12,15-18,23,33-38H,5-8,13-14H2,1-4H3,(H,39,40)/t15-,16-,17-,18-,23+/m1/s1 |
| InChI Key | BUGXOGZCQNYNNM-RZOYPLJHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H40O16 |
| Molecular Weight | 680.60 g/mol |
| Exact Mass | 680.23163518 g/mol |
| Topological Polar Surface Area (TPSA) | 264.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 1.86 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 17 |
| (3R)-3-[2-[(2R)-2-[(3R)-3-[2-[(2R)-2-[(3S)-3,4-dihydroxybutanoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxybutanoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxybutanoic acid |
| (3R)-3-(2-((2R)-2-(((3R)-3-(2-((2R)-2-(((3S)-3,4-dihydroxybutanoyl)oxy)propyl)-4,6-dihydroxybenzoyloxy)butanoyl)oxy)propyl)-4,6-dihydroxybenzoyloxy)butanoate |
| (3R)-3-(2-((2R)-2-((3R)-3-(2-((2R)-2-((3S)-3,4-dihydroxybutanoyl)oxypropyl)-4,6-dihydroxybenzoyl)oxybutanoyl)oxypropyl)-4,6-dihydroxybenzoyl)oxybutanoic acid |
| (3R)-3-{2-[(2R)-2-{[(3R)-3-{2-[(2R)-2-{[(3S)-3,4-dihydroxybutanoyl]oxy}propyl]-4,6-dihydroxybenzoyloxy}butanoyl]oxy}propyl]-4,6-dihydroxybenzoyloxy}butanoate |
| RefChem:78904 |
| 15g256a-2 |
| CHEBI:203213 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7762 | 77.62% |
| Caco-2 | - | 0.8395 | 83.95% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7764 | 77.64% |
| OATP2B1 inhibitior | - | 0.7144 | 71.44% |
| OATP1B1 inhibitior | + | 0.8681 | 86.81% |
| OATP1B3 inhibitior | + | 0.8595 | 85.95% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7473 | 74.73% |
| P-glycoprotein inhibitior | + | 0.7320 | 73.20% |
| P-glycoprotein substrate | - | 0.7340 | 73.40% |
| CYP3A4 substrate | + | 0.5451 | 54.51% |
| CYP2C9 substrate | - | 0.5988 | 59.88% |
| CYP2D6 substrate | - | 0.8717 | 87.17% |
| CYP3A4 inhibition | - | 0.6965 | 69.65% |
| CYP2C9 inhibition | - | 0.8399 | 83.99% |
| CYP2C19 inhibition | - | 0.9226 | 92.26% |
| CYP2D6 inhibition | - | 0.9194 | 91.94% |
| CYP1A2 inhibition | + | 0.6058 | 60.58% |
| CYP2C8 inhibition | - | 0.6912 | 69.12% |
| CYP inhibitory promiscuity | - | 0.9431 | 94.31% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.7535 | 75.35% |
| Eye corrosion | - | 0.9960 | 99.60% |
| Eye irritation | - | 0.9048 | 90.48% |
| Skin irritation | - | 0.8602 | 86.02% |
| Skin corrosion | - | 0.9659 | 96.59% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6478 | 64.78% |
| Micronuclear | - | 0.6225 | 62.25% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8090 | 80.90% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6153 | 61.53% |
| Acute Oral Toxicity (c) | III | 0.7146 | 71.46% |
| Estrogen receptor binding | + | 0.7150 | 71.50% |
| Androgen receptor binding | + | 0.7505 | 75.05% |
| Thyroid receptor binding | - | 0.4913 | 49.13% |
| Glucocorticoid receptor binding | + | 0.7129 | 71.29% |
| Aromatase binding | + | 0.6032 | 60.32% |
| PPAR gamma | + | 0.6226 | 62.26% |
| Honey bee toxicity | - | 0.8146 | 81.46% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9885 | 98.85% |
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 | 98.25% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.09% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.48% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.46% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.05% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.68% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.42% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.20% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.42% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.91% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.68% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.05% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.38% | 90.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.23% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21776887 |
| LOTUS | LTS0088876 |
| wikiData | Q77376161 |