[3,4,5-Triacetyloxy-6-[1,5-bis(3,4-diacetyloxyphenyl)-1-methoxy-5-oxopentan-2-yl]oxyoxan-2-yl]methyl acetate
| Internal ID | 1d5a80f1-bc74-475e-be31-3c8ba3c3775c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | [3,4,5-triacetyloxy-6-[1,5-bis(3,4-diacetyloxyphenyl)-1-methoxy-5-oxopentan-2-yl]oxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H46O20/c1-19(41)51-18-35-37(56-24(6)46)38(57-25(7)47)39(58-26(8)48)40(60-35)59-32(36(50-9)28-11-14-31(53-21(3)43)34(17-28)55-23(5)45)15-12-29(49)27-10-13-30(52-20(2)42)33(16-27)54-22(4)44/h10-11,13-14,16-17,32,35-40H,12,15,18H2,1-9H3 |
| InChI Key | GJGVQYBUBAVMPV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H46O20 |
| Molecular Weight | 846.80 g/mol |
| Exact Mass | 846.25824385 g/mol |
| Topological Polar Surface Area (TPSA) | 255.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 3.21 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of [3,4,5-Triacetyloxy-6-[1,5-bis(3,4-diacetyloxyphenyl)-1-methoxy-5-oxopentan-2-yl]oxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/686015e0-85ac-11ee-8e37-9518443cf9d2.jpg "2D Structure of [3,4,5-Triacetyloxy-6-[1,5-bis(3,4-diacetyloxyphenyl)-1-methoxy-5-oxopentan-2-yl]oxyoxan-2-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9337 | 93.37% |
| Caco-2 | - | 0.8335 | 83.35% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8535 | 85.35% |
| OATP2B1 inhibitior | + | 0.5773 | 57.73% |
| OATP1B1 inhibitior | + | 0.8347 | 83.47% |
| OATP1B3 inhibitior | + | 0.8851 | 88.51% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9853 | 98.53% |
| P-glycoprotein inhibitior | + | 0.8677 | 86.77% |
| P-glycoprotein substrate | + | 0.5128 | 51.28% |
| CYP3A4 substrate | + | 0.6452 | 64.52% |
| CYP2C9 substrate | + | 0.5750 | 57.50% |
| CYP2D6 substrate | - | 0.8806 | 88.06% |
| CYP3A4 inhibition | - | 0.8211 | 82.11% |
| CYP2C9 inhibition | - | 0.6433 | 64.33% |
| CYP2C19 inhibition | + | 0.5552 | 55.52% |
| CYP2D6 inhibition | - | 0.9324 | 93.24% |
| CYP1A2 inhibition | + | 0.6331 | 63.31% |
| CYP2C8 inhibition | + | 0.5832 | 58.32% |
| CYP inhibitory promiscuity | - | 0.5567 | 55.67% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.7054 | 70.54% |
| Eye corrosion | - | 0.9833 | 98.33% |
| Eye irritation | - | 0.9081 | 90.81% |
| Skin irritation | - | 0.8633 | 86.33% |
| Skin corrosion | - | 0.9761 | 97.61% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7755 | 77.55% |
| Micronuclear | - | 0.7441 | 74.41% |
| Hepatotoxicity | - | 0.6020 | 60.20% |
| skin sensitisation | - | 0.9345 | 93.45% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.4913 | 49.13% |
| Acute Oral Toxicity (c) | III | 0.7475 | 74.75% |
| Estrogen receptor binding | + | 0.7998 | 79.98% |
| Androgen receptor binding | + | 0.6790 | 67.90% |
| Thyroid receptor binding | + | 0.5621 | 56.21% |
| Glucocorticoid receptor binding | + | 0.8105 | 81.05% |
| Aromatase binding | + | 0.6184 | 61.84% |
| PPAR gamma | + | 0.7566 | 75.66% |
| Honey bee toxicity | - | 0.6778 | 67.78% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5715 | 57.15% |
| Fish aquatic toxicity | + | 0.9129 | 91.29% |
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 | 97.08% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.24% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.59% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.74% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.23% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.41% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.03% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.27% | 96.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.71% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.52% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.38% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.80% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.78% | 95.89% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.13% | 94.80% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.40% | 96.90% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162886265 |
| LOTUS | LTS0050550 |
| wikiData | Q105009384 |