[(1S,6R,7S,7aS)-4-(acetyloxymethyl)-7-hydroxy-6-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-acetyloxy-3-methylbutanoate
| Internal ID | dbe20290-628f-4032-94b4-3a4b720ec3ce |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [(1S,6R,7S,7aS)-4-(acetyloxymethyl)-7-hydroxy-6-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-acetyloxy-3-methylbutanoate |
| SMILES (Canonical) | CC(C)CC(=O)OCC1(C(C=C2C1C(OC=C2COC(=O)C)OC(=O)CC(C)(C)OC(=O)C)OC(=O)CC(C)C)O |
| SMILES (Isomeric) | CC(C)CC(=O)OC[C@@]1([C@@H](C=C2[C@@H]1[C@@H](OC=C2COC(=O)C)OC(=O)CC(C)(C)OC(=O)C)OC(=O)CC(C)C)O |
| InChI | InChI=1S/C29H42O12/c1-16(2)9-23(32)38-15-29(35)22(39-24(33)10-17(3)4)11-21-20(13-36-18(5)30)14-37-27(26(21)29)40-25(34)12-28(7,8)41-19(6)31/h11,14,16-17,22,26-27,35H,9-10,12-13,15H2,1-8H3/t22-,26-,27+,29+/m1/s1 |
| InChI Key | WDLXXHVTDCEGDK-WHMJRRQASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H42O12 |
| Molecular Weight | 582.60 g/mol |
| Exact Mass | 582.26762677 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.90 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of [(1S,6R,7S,7aS)-4-(acetyloxymethyl)-7-hydroxy-6-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-acetyloxy-3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/7a6c7090-866a-11ee-8a9a-4b974768a665.jpg "2D Structure of [(1S,6R,7S,7aS)-4-(acetyloxymethyl)-7-hydroxy-6-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-acetyloxy-3-methylbutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9749 | 97.49% |
| Caco-2 | - | 0.7851 | 78.51% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7828 | 78.28% |
| OATP2B1 inhibitior | - | 0.7189 | 71.89% |
| OATP1B1 inhibitior | + | 0.8152 | 81.52% |
| OATP1B3 inhibitior | + | 0.9326 | 93.26% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9524 | 95.24% |
| P-glycoprotein inhibitior | + | 0.8160 | 81.60% |
| P-glycoprotein substrate | + | 0.5531 | 55.31% |
| CYP3A4 substrate | + | 0.6820 | 68.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8770 | 87.70% |
| CYP3A4 inhibition | - | 0.8165 | 81.65% |
| CYP2C9 inhibition | - | 0.8574 | 85.74% |
| CYP2C19 inhibition | - | 0.8741 | 87.41% |
| CYP2D6 inhibition | - | 0.9496 | 94.96% |
| CYP1A2 inhibition | - | 0.8460 | 84.60% |
| CYP2C8 inhibition | + | 0.5688 | 56.88% |
| CYP inhibitory promiscuity | - | 0.9460 | 94.60% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5701 | 57.01% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.9199 | 91.99% |
| Skin irritation | - | 0.5732 | 57.32% |
| Skin corrosion | - | 0.9283 | 92.83% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4228 | 42.28% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6124 | 61.24% |
| skin sensitisation | - | 0.7486 | 74.86% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6849 | 68.49% |
| Acute Oral Toxicity (c) | III | 0.5575 | 55.75% |
| Estrogen receptor binding | + | 0.7524 | 75.24% |
| Androgen receptor binding | + | 0.6015 | 60.15% |
| Thyroid receptor binding | - | 0.5226 | 52.26% |
| Glucocorticoid receptor binding | + | 0.7909 | 79.09% |
| Aromatase binding | + | 0.6519 | 65.19% |
| PPAR gamma | + | 0.6832 | 68.32% |
| Honey bee toxicity | - | 0.7110 | 71.10% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9513 | 95.13% |
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 | 97.51% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.60% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.61% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.50% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.27% | 99.17% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 88.15% | 95.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.85% | 97.79% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.45% | 94.73% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.67% | 90.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.73% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.63% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163048803 |
| LOTUS | LTS0267699 |
| wikiData | Q105302512 |