[3,4,5-triacetyloxy-6-[(7,10-diacetyloxy-1,3-dimethyl-4-oxo-1H-benzo[g]isochromen-9-yl)oxy]oxan-2-yl]methyl acetate
| Internal ID | 337d86e8-9f5f-4c43-81aa-421b57173506 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | [3,4,5-triacetyloxy-6-[(7,10-diacetyloxy-1,3-dimethyl-4-oxo-1H-benzo[g]isochromen-9-yl)oxy]oxan-2-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H36O16/c1-13-26-23(28(40)14(2)42-13)10-21-9-22(43-16(4)35)11-24(27(21)30(26)45-18(6)37)48-33-32(47-20(8)39)31(46-19(7)38)29(44-17(5)36)25(49-33)12-41-15(3)34/h9-11,13-14,25,29,31-33H,12H2,1-8H3 |
| InChI Key | QCSWQWZDTSKUAJ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H36O16 |
| Molecular Weight | 688.60 g/mol |
| Exact Mass | 688.20033506 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.81 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [3,4,5-triacetyloxy-6-[(7,10-diacetyloxy-1,3-dimethyl-4-oxo-1H-benzo[g]isochromen-9-yl)oxy]oxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2deb9170-85df-11ee-8ae3-f5cc23baa79f.jpg "2D Structure of [3,4,5-triacetyloxy-6-[(7,10-diacetyloxy-1,3-dimethyl-4-oxo-1H-benzo[g]isochromen-9-yl)oxy]oxan-2-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9705 | 97.05% |
| Caco-2 | - | 0.7729 | 77.29% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6990 | 69.90% |
| OATP2B1 inhibitior | - | 0.7110 | 71.10% |
| OATP1B1 inhibitior | + | 0.8408 | 84.08% |
| OATP1B3 inhibitior | - | 0.2233 | 22.33% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9676 | 96.76% |
| P-glycoprotein inhibitior | + | 0.9045 | 90.45% |
| P-glycoprotein substrate | - | 0.7174 | 71.74% |
| CYP3A4 substrate | + | 0.6495 | 64.95% |
| CYP2C9 substrate | - | 0.7968 | 79.68% |
| CYP2D6 substrate | - | 0.8919 | 89.19% |
| CYP3A4 inhibition | - | 0.8673 | 86.73% |
| CYP2C9 inhibition | - | 0.9005 | 90.05% |
| CYP2C19 inhibition | - | 0.8231 | 82.31% |
| CYP2D6 inhibition | - | 0.9376 | 93.76% |
| CYP1A2 inhibition | - | 0.5323 | 53.23% |
| CYP2C8 inhibition | + | 0.5307 | 53.07% |
| CYP inhibitory promiscuity | - | 0.6035 | 60.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6783 | 67.83% |
| Eye corrosion | - | 0.9831 | 98.31% |
| Eye irritation | - | 0.8934 | 89.34% |
| Skin irritation | - | 0.8456 | 84.56% |
| Skin corrosion | - | 0.9748 | 97.48% |
| Ames mutagenesis | + | 0.5209 | 52.09% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7387 | 73.87% |
| Micronuclear | - | 0.5208 | 52.08% |
| Hepatotoxicity | - | 0.5542 | 55.42% |
| skin sensitisation | - | 0.8351 | 83.51% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6122 | 61.22% |
| Acute Oral Toxicity (c) | III | 0.6813 | 68.13% |
| Estrogen receptor binding | + | 0.8191 | 81.91% |
| Androgen receptor binding | + | 0.7072 | 70.72% |
| Thyroid receptor binding | + | 0.5368 | 53.68% |
| Glucocorticoid receptor binding | + | 0.8250 | 82.50% |
| Aromatase binding | + | 0.5729 | 57.29% |
| PPAR gamma | + | 0.6949 | 69.49% |
| Honey bee toxicity | - | 0.7459 | 74.59% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6249 | 62.49% |
| Fish aquatic toxicity | + | 0.9683 | 96.83% |
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 | 95.32% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.95% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.08% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.68% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.75% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.22% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.59% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.32% | 89.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.21% | 83.00% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 87.06% | 96.09% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.87% | 94.42% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.78% | 94.80% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.61% | 86.92% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.64% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.64% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.58% | 96.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.56% | 97.25% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.51% | 92.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.54% | 96.95% |
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 | 162820174 |
| LOTUS | LTS0274732 |
| wikiData | Q105218563 |