3-[2-[2-[3-[2,4-Dihydroxy-6-[2-(3-hydroxybutanoyloxy)propyl]benzoyl]oxybutanoyloxy]propyl]-6-hydroxy-4-methoxybenzoyl]oxybutanoic acid
| Internal ID | a17782cd-0a50-467c-bc92-c1e83f00172b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | 3-[2-[2-[3-[2,4-dihydroxy-6-[2-(3-hydroxybutanoyloxy)propyl]benzoyl]oxybutanoyloxy]propyl]-6-hydroxy-4-methoxybenzoyl]oxybutanoic acid |
| SMILES (Canonical) | CC(CC1=C(C(=CC(=C1)O)O)C(=O)OC(C)CC(=O)OC(C)CC2=C(C(=CC(=C2)OC)O)C(=O)OC(C)CC(=O)O)OC(=O)CC(C)O |
| SMILES (Isomeric) | CC(CC1=C(C(=CC(=C1)O)O)C(=O)OC(C)CC(=O)OC(C)CC2=C(C(=CC(=C2)OC)O)C(=O)OC(C)CC(=O)O)OC(=O)CC(C)O |
| InChI | InChI=1S/C33H42O15/c1-16(34)7-28(40)45-17(2)8-21-12-23(35)14-25(36)30(21)32(42)48-20(5)11-29(41)46-18(3)9-22-13-24(44-6)15-26(37)31(22)33(43)47-19(4)10-27(38)39/h12-20,34-37H,7-11H2,1-6H3,(H,38,39) |
| InChI Key | CMDJCHRKKBHENM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H42O15 |
| Molecular Weight | 678.70 g/mol |
| Exact Mass | 678.25237063 g/mol |
| Topological Polar Surface Area (TPSA) | 233.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 3.19 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of 3-[2-[2-[3-[2,4-Dihydroxy-6-[2-(3-hydroxybutanoyloxy)propyl]benzoyl]oxybutanoyloxy]propyl]-6-hydroxy-4-methoxybenzoyl]oxybutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2c3e8100-8751-11ee-ba4c-79400ff68dbd.jpg "2D Structure of 3-[2-[2-[3-[2,4-Dihydroxy-6-[2-(3-hydroxybutanoyloxy)propyl]benzoyl]oxybutanoyloxy]propyl]-6-hydroxy-4-methoxybenzoyl]oxybutanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9061 | 90.61% |
| Caco-2 | - | 0.8185 | 81.85% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8219 | 82.19% |
| OATP2B1 inhibitior | - | 0.5698 | 56.98% |
| OATP1B1 inhibitior | + | 0.8767 | 87.67% |
| OATP1B3 inhibitior | - | 0.2299 | 22.99% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8965 | 89.65% |
| P-glycoprotein inhibitior | + | 0.7802 | 78.02% |
| P-glycoprotein substrate | - | 0.6606 | 66.06% |
| CYP3A4 substrate | + | 0.5566 | 55.66% |
| CYP2C9 substrate | - | 0.7805 | 78.05% |
| CYP2D6 substrate | - | 0.8522 | 85.22% |
| CYP3A4 inhibition | - | 0.6856 | 68.56% |
| CYP2C9 inhibition | - | 0.7180 | 71.80% |
| CYP2C19 inhibition | - | 0.7471 | 74.71% |
| CYP2D6 inhibition | - | 0.7823 | 78.23% |
| CYP1A2 inhibition | - | 0.5526 | 55.26% |
| CYP2C8 inhibition | + | 0.5255 | 52.55% |
| CYP inhibitory promiscuity | - | 0.7847 | 78.47% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8122 | 81.22% |
| Carcinogenicity (trinary) | Non-required | 0.7486 | 74.86% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9096 | 90.96% |
| Skin irritation | - | 0.8623 | 86.23% |
| Skin corrosion | - | 0.9487 | 94.87% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6596 | 65.96% |
| Micronuclear | + | 0.5018 | 50.18% |
| Hepatotoxicity | + | 0.5764 | 57.64% |
| skin sensitisation | - | 0.9116 | 91.16% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.4927 | 49.27% |
| Acute Oral Toxicity (c) | III | 0.4459 | 44.59% |
| Estrogen receptor binding | + | 0.7487 | 74.87% |
| Androgen receptor binding | + | 0.7412 | 74.12% |
| Thyroid receptor binding | + | 0.5380 | 53.80% |
| Glucocorticoid receptor binding | + | 0.7929 | 79.29% |
| Aromatase binding | + | 0.6370 | 63.70% |
| PPAR gamma | + | 0.6550 | 65.50% |
| Honey bee toxicity | - | 0.7900 | 79.00% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9906 | 99.06% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.55% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 97.30% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.90% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.11% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.37% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.53% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.41% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.87% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.48% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.25% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.88% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.80% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.16% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.95% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.32% | 90.71% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.53% | 95.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162894210 |
| LOTUS | LTS0189724 |
| wikiData | Q103817858 |