(7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-6-yl) 4-(2-acetyloxyethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
| Internal ID | 20d18ac8-accd-46f4-8e4b-b89d4cc094aa |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | (7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-6-yl) 4-(2-acetyloxyethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H38O13/c1-4-15-16(5-6-35-13(3)29)18(25(34)38-19-7-14-8-21(30)36-10-17(14)12(19)2)11-37-26(15)40-27-24(33)23(32)22(31)20(9-28)39-27/h4,11-12,14-17,19-20,22-24,26-28,31-33H,1,5-10H2,2-3H3 |
| InChI Key | MYCMVOHQQRQCOM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H38O13 |
| Molecular Weight | 570.60 g/mol |
| Exact Mass | 570.23124126 g/mol |
| Topological Polar Surface Area (TPSA) | 188.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | -0.45 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of (7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-6-yl) 4-(2-acetyloxyethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/8c6d4b50-8686-11ee-be01-c33700207652.jpg "2D Structure of (7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-6-yl) 4-(2-acetyloxyethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5073 | 50.73% |
| Caco-2 | - | 0.8707 | 87.07% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.8373 | 83.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7549 | 75.49% |
| OATP1B3 inhibitior | + | 0.9269 | 92.69% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.6169 | 61.69% |
| P-glycoprotein inhibitior | - | 0.4852 | 48.52% |
| P-glycoprotein substrate | + | 0.5916 | 59.16% |
| CYP3A4 substrate | + | 0.7001 | 70.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8905 | 89.05% |
| CYP3A4 inhibition | - | 0.8813 | 88.13% |
| CYP2C9 inhibition | - | 0.9135 | 91.35% |
| CYP2C19 inhibition | - | 0.8860 | 88.60% |
| CYP2D6 inhibition | - | 0.9177 | 91.77% |
| CYP1A2 inhibition | - | 0.8267 | 82.67% |
| CYP2C8 inhibition | + | 0.6464 | 64.64% |
| CYP inhibitory promiscuity | - | 0.9216 | 92.16% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7516 | 75.16% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9319 | 93.19% |
| Skin irritation | - | 0.6773 | 67.73% |
| Skin corrosion | - | 0.9446 | 94.46% |
| Ames mutagenesis | + | 0.5022 | 50.22% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3832 | 38.32% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.6716 | 67.16% |
| skin sensitisation | - | 0.8914 | 89.14% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5383 | 53.83% |
| Acute Oral Toxicity (c) | III | 0.4935 | 49.35% |
| Estrogen receptor binding | + | 0.7807 | 78.07% |
| Androgen receptor binding | + | 0.6084 | 60.84% |
| Thyroid receptor binding | - | 0.5793 | 57.93% |
| Glucocorticoid receptor binding | + | 0.6020 | 60.20% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.5216 | 52.16% |
| Honey bee toxicity | - | 0.6442 | 64.42% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9652 | 96.52% |
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 | 96.79% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.75% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.60% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.54% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.25% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.30% | 96.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.15% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.41% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.27% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.52% | 91.19% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.30% | 92.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.99% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.94% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.09% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73800196 |
| LOTUS | LTS0275632 |
| wikiData | Q105174804 |