[(2R,3R,4S,5R,6S)-6-(7-acetyl-3,8-diacetyloxy-6-methylnaphthalen-1-yl)oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
| Internal ID | abb7a84a-8d09-476a-a7c1-90e92d9831b5 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | [(2R,3R,4S,5R,6S)-6-(7-acetyl-3,8-diacetyloxy-6-methylnaphthalen-1-yl)oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H34O15/c1-13-9-21-10-22(40-16(4)34)11-23(26(21)28(42-18(6)36)25(13)14(2)32)45-31-30(44-20(8)38)29(43-19(7)37)27(41-17(5)35)24(46-31)12-39-15(3)33/h9-11,24,27,29-31H,12H2,1-8H3/t24-,27-,29+,30-,31-/m1/s1 |
| InChI Key | LZQGSGSTTIOONH-XFADWOMRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H34O15 |
| Molecular Weight | 646.60 g/mol |
| Exact Mass | 646.18977037 g/mol |
| Topological Polar Surface Area (TPSA) | 193.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.66 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4S,5R,6S)-6-(7-acetyl-3,8-diacetyloxy-6-methylnaphthalen-1-yl)oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5e20fb00-8630-11ee-adb5-2f8fc55b5354.jpg "2D Structure of [(2R,3R,4S,5R,6S)-6-(7-acetyl-3,8-diacetyloxy-6-methylnaphthalen-1-yl)oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9773 | 97.73% |
| Caco-2 | - | 0.7178 | 71.78% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6771 | 67.71% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.8724 | 87.24% |
| OATP1B3 inhibitior | + | 0.8348 | 83.48% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9817 | 98.17% |
| P-glycoprotein inhibitior | + | 0.9206 | 92.06% |
| P-glycoprotein substrate | - | 0.8082 | 80.82% |
| CYP3A4 substrate | + | 0.6270 | 62.70% |
| CYP2C9 substrate | - | 0.5841 | 58.41% |
| CYP2D6 substrate | - | 0.8928 | 89.28% |
| CYP3A4 inhibition | - | 0.8848 | 88.48% |
| CYP2C9 inhibition | - | 0.7382 | 73.82% |
| CYP2C19 inhibition | - | 0.6506 | 65.06% |
| CYP2D6 inhibition | - | 0.9417 | 94.17% |
| CYP1A2 inhibition | + | 0.8289 | 82.89% |
| CYP2C8 inhibition | + | 0.5537 | 55.37% |
| CYP inhibitory promiscuity | - | 0.5250 | 52.50% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6845 | 68.45% |
| Eye corrosion | - | 0.9803 | 98.03% |
| Eye irritation | - | 0.8705 | 87.05% |
| Skin irritation | - | 0.8530 | 85.30% |
| Skin corrosion | - | 0.9782 | 97.82% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7279 | 72.79% |
| Micronuclear | - | 0.5149 | 51.49% |
| Hepatotoxicity | - | 0.5917 | 59.17% |
| skin sensitisation | - | 0.8658 | 86.58% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6227 | 62.27% |
| Acute Oral Toxicity (c) | III | 0.6660 | 66.60% |
| Estrogen receptor binding | + | 0.8110 | 81.10% |
| Androgen receptor binding | + | 0.6759 | 67.59% |
| Thyroid receptor binding | + | 0.5824 | 58.24% |
| Glucocorticoid receptor binding | + | 0.8536 | 85.36% |
| Aromatase binding | + | 0.5805 | 58.05% |
| PPAR gamma | + | 0.7045 | 70.45% |
| Honey bee toxicity | - | 0.7831 | 78.31% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9749 | 97.49% |
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 | 95.60% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.26% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.01% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.34% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.48% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.07% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.82% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.73% | 99.17% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.65% | 94.80% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.48% | 90.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.14% | 93.65% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.29% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.27% | 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 | 162854548 |
| LOTUS | LTS0053063 |
| wikiData | Q105160069 |