[(2S,3R,4R,4aS,10bR)-3,4,8,10-tetrahydroxy-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-2-yl]methyl 3,4,5-trimethoxybenzoate
| Internal ID | 5b8bb7ed-6a5c-4e5a-9248-410c392cb9be |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives |
| IUPAC Name | [(2S,3R,4R,4aS,10bR)-3,4,8,10-tetrahydroxy-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-2-yl]methyl 3,4,5-trimethoxybenzoate |
| SMILES (Canonical) | COC1=CC(=CC(=C1OC)OC)C(=O)OCC2C(C(C3C(O2)C4=C(C(=C(C=C4C(=O)O3)O)OC)O)O)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1OC)OC)C(=O)OC[C@H]2[C@@H]([C@H]([C@H]3[C@H](O2)C4=C(C(=C(C=C4C(=O)O3)O)OC)O)O)O |
| InChI | InChI=1S/C24H26O13/c1-31-12-5-9(6-13(32-2)20(12)34-4)23(29)35-8-14-16(26)18(28)22-21(36-14)15-10(24(30)37-22)7-11(25)19(33-3)17(15)27/h5-7,14,16,18,21-22,25-28H,8H2,1-4H3/t14-,16-,18+,21+,22-/m0/s1 |
| InChI Key | NLPHRTIWNGUAQU-FBTGCWLCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H26O13 |
| Molecular Weight | 522.50 g/mol |
| Exact Mass | 522.13734088 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.69 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4R,4aS,10bR)-3,4,8,10-tetrahydroxy-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-2-yl]methyl 3,4,5-trimethoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/ff4843f0-85da-11ee-893f-0b0a808b88eb.jpg "2D Structure of [(2S,3R,4R,4aS,10bR)-3,4,8,10-tetrahydroxy-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-2-yl]methyl 3,4,5-trimethoxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6594 | 65.94% |
| Caco-2 | - | 0.8098 | 80.98% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5428 | 54.28% |
| OATP2B1 inhibitior | - | 0.8551 | 85.51% |
| OATP1B1 inhibitior | - | 0.5488 | 54.88% |
| OATP1B3 inhibitior | + | 0.9318 | 93.18% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5184 | 51.84% |
| P-glycoprotein inhibitior | - | 0.4618 | 46.18% |
| P-glycoprotein substrate | - | 0.7804 | 78.04% |
| CYP3A4 substrate | + | 0.6260 | 62.60% |
| CYP2C9 substrate | - | 0.8067 | 80.67% |
| CYP2D6 substrate | - | 0.8213 | 82.13% |
| CYP3A4 inhibition | - | 0.9280 | 92.80% |
| CYP2C9 inhibition | - | 0.9257 | 92.57% |
| CYP2C19 inhibition | - | 0.9381 | 93.81% |
| CYP2D6 inhibition | - | 0.9313 | 93.13% |
| CYP1A2 inhibition | - | 0.8872 | 88.72% |
| CYP2C8 inhibition | + | 0.6082 | 60.82% |
| CYP inhibitory promiscuity | - | 0.8894 | 88.94% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6901 | 69.01% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.8822 | 88.22% |
| Skin irritation | - | 0.8521 | 85.21% |
| Skin corrosion | - | 0.9609 | 96.09% |
| Ames mutagenesis | - | 0.5208 | 52.08% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6493 | 64.93% |
| Micronuclear | + | 0.6492 | 64.92% |
| Hepatotoxicity | - | 0.6592 | 65.92% |
| skin sensitisation | - | 0.9296 | 92.96% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.9057 | 90.57% |
| Acute Oral Toxicity (c) | III | 0.6731 | 67.31% |
| Estrogen receptor binding | + | 0.7014 | 70.14% |
| Androgen receptor binding | + | 0.5405 | 54.05% |
| Thyroid receptor binding | + | 0.5400 | 54.00% |
| Glucocorticoid receptor binding | + | 0.7404 | 74.04% |
| Aromatase binding | + | 0.5276 | 52.76% |
| PPAR gamma | + | 0.5232 | 52.32% |
| Honey bee toxicity | - | 0.8145 | 81.45% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6382 | 63.82% |
| Fish aquatic toxicity | + | 0.8674 | 86.74% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.88% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.74% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.51% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.13% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.28% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.02% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.27% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.05% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.46% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.37% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.22% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.44% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.18% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.86% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.81% | 95.56% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 80.78% | 98.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163081327 |
| LOTUS | LTS0143437 |
| wikiData | Q105181503 |