[(1S,4aS,7E,9R,11aR)-1-acetyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-10-oxo-1,4a,5,6,9,11a-hexahydrocyclonona[c]pyran-9-yl] benzoate
| Internal ID | 311c610d-0e94-4d55-99b2-eff5635e31e3 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | [(1S,4aS,7E,9R,11aR)-1-acetyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-10-oxo-1,4a,5,6,9,11a-hexahydrocyclonona[c]pyran-9-yl] benzoate |
| SMILES (Canonical) | CC1=CC(C(=O)C(=C)C2C(CC1)C(=COC2OC(=O)C)C(C(C=C(C)C)OC(=O)C)OC(=O)C)OC(=O)C3=CC=CC=C3 |
| SMILES (Isomeric) | C/C/1=C\[C@H](C(=O)C(=C)[C@H]2[C@H](CC1)C(=CO[C@H]2OC(=O)C)[C@@H]([C@@H](C=C(C)C)OC(=O)C)OC(=O)C)OC(=O)C3=CC=CC=C3 |
| InChI | InChI=1S/C33H38O10/c1-18(2)15-28(40-21(5)34)31(41-22(6)35)26-17-39-33(42-23(7)36)29-20(4)30(37)27(16-19(3)13-14-25(26)29)43-32(38)24-11-9-8-10-12-24/h8-12,15-17,25,27-29,31,33H,4,13-14H2,1-3,5-7H3/b19-16+/t25-,27-,28-,29+,31+,33+/m1/s1 |
| InChI Key | QEJUNQAAYIZTBW-KPUMHLDXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C33H38O10 |
| Molecular Weight | 594.60 g/mol |
| Exact Mass | 594.24649740 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.94 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [(1S,4aS,7E,9R,11aR)-1-acetyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-10-oxo-1,4a,5,6,9,11a-hexahydrocyclonona[c]pyran-9-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/ed05f950-85e4-11ee-9ac7-7314a38d2639.jpg "2D Structure of [(1S,4aS,7E,9R,11aR)-1-acetyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-10-oxo-1,4a,5,6,9,11a-hexahydrocyclonona[c]pyran-9-yl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9837 | 98.37% |
| Caco-2 | - | 0.7680 | 76.80% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6212 | 62.12% |
| OATP2B1 inhibitior | - | 0.7160 | 71.60% |
| OATP1B1 inhibitior | + | 0.8428 | 84.28% |
| OATP1B3 inhibitior | + | 0.8760 | 87.60% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9875 | 98.75% |
| P-glycoprotein inhibitior | + | 0.9213 | 92.13% |
| P-glycoprotein substrate | - | 0.5396 | 53.96% |
| CYP3A4 substrate | + | 0.6880 | 68.80% |
| CYP2C9 substrate | - | 0.5924 | 59.24% |
| CYP2D6 substrate | - | 0.8715 | 87.15% |
| CYP3A4 inhibition | + | 0.6429 | 64.29% |
| CYP2C9 inhibition | - | 0.7279 | 72.79% |
| CYP2C19 inhibition | - | 0.5345 | 53.45% |
| CYP2D6 inhibition | - | 0.8426 | 84.26% |
| CYP1A2 inhibition | + | 0.7039 | 70.39% |
| CYP2C8 inhibition | + | 0.7913 | 79.13% |
| CYP inhibitory promiscuity | - | 0.6230 | 62.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9618 | 96.18% |
| Carcinogenicity (trinary) | Non-required | 0.6356 | 63.56% |
| Eye corrosion | - | 0.9781 | 97.81% |
| Eye irritation | - | 0.8913 | 89.13% |
| Skin irritation | - | 0.6597 | 65.97% |
| Skin corrosion | - | 0.9425 | 94.25% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3997 | 39.97% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6168 | 61.68% |
| skin sensitisation | - | 0.6704 | 67.04% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5591 | 55.91% |
| Acute Oral Toxicity (c) | III | 0.5756 | 57.56% |
| Estrogen receptor binding | + | 0.7357 | 73.57% |
| Androgen receptor binding | + | 0.7155 | 71.55% |
| Thyroid receptor binding | + | 0.6127 | 61.27% |
| Glucocorticoid receptor binding | + | 0.8170 | 81.70% |
| Aromatase binding | - | 0.5156 | 51.56% |
| PPAR gamma | + | 0.7418 | 74.18% |
| Honey bee toxicity | - | 0.7588 | 75.88% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9962 | 99.62% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.64% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.09% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.75% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.41% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.23% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.12% | 89.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 91.13% | 83.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.64% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.52% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.59% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.37% | 91.19% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 86.55% | 87.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.49% | 97.09% |
| CHEMBL240 | Q12809 | HERG | 84.49% | 89.76% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.20% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 82.39% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.95% | 90.17% |
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 | 11628584 |
| LOTUS | LTS0049329 |
| wikiData | Q105219250 |