[(1S,4aS,7Z,9R,10S,11aR)-1-acetyloxy-4-[(1R,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-10-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] benzoate
| Internal ID | ac886147-4b74-4659-b719-f477d5d6eb27 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | [(1S,4aS,7Z,9R,10S,11aR)-1-acetyloxy-4-[(1R,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-10-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H40O10/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/h8-12,15-17,25,27-31,33,37H,4,13-14H2,1-3,5-7H3/b19-16-/t25-,27-,28-,29+,30+,31-,33+/m1/s1 |
| InChI Key | BQOJFPTWLOFINV-XMPBUJJFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H40O10 |
| Molecular Weight | 596.70 g/mol |
| Exact Mass | 596.26214747 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.73 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [(1S,4aS,7Z,9R,10S,11aR)-1-acetyloxy-4-[(1R,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-10-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/450cb9f0-8099-11ee-b618-438c28c4cd90.jpg "2D Structure of [(1S,4aS,7Z,9R,10S,11aR)-1-acetyloxy-4-[(1R,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-10-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9736 | 97.36% |
| Caco-2 | - | 0.7822 | 78.22% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6288 | 62.88% |
| OATP2B1 inhibitior | - | 0.7145 | 71.45% |
| OATP1B1 inhibitior | + | 0.8508 | 85.08% |
| OATP1B3 inhibitior | + | 0.8571 | 85.71% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9622 | 96.22% |
| P-glycoprotein inhibitior | + | 0.8812 | 88.12% |
| P-glycoprotein substrate | + | 0.5229 | 52.29% |
| CYP3A4 substrate | + | 0.6893 | 68.93% |
| CYP2C9 substrate | - | 0.8150 | 81.50% |
| CYP2D6 substrate | - | 0.8535 | 85.35% |
| CYP3A4 inhibition | + | 0.5184 | 51.84% |
| CYP2C9 inhibition | - | 0.7437 | 74.37% |
| CYP2C19 inhibition | - | 0.6692 | 66.92% |
| CYP2D6 inhibition | - | 0.8437 | 84.37% |
| CYP1A2 inhibition | + | 0.5162 | 51.62% |
| CYP2C8 inhibition | + | 0.7948 | 79.48% |
| CYP inhibitory promiscuity | - | 0.8201 | 82.01% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9618 | 96.18% |
| Carcinogenicity (trinary) | Non-required | 0.6332 | 63.32% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | - | 0.9000 | 90.00% |
| Skin irritation | - | 0.6287 | 62.87% |
| Skin corrosion | - | 0.9388 | 93.88% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5822 | 58.22% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5081 | 50.81% |
| skin sensitisation | - | 0.6927 | 69.27% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.4703 | 47.03% |
| Acute Oral Toxicity (c) | III | 0.6145 | 61.45% |
| Estrogen receptor binding | + | 0.7462 | 74.62% |
| Androgen receptor binding | + | 0.6657 | 66.57% |
| Thyroid receptor binding | + | 0.6151 | 61.51% |
| Glucocorticoid receptor binding | + | 0.8038 | 80.38% |
| Aromatase binding | - | 0.4900 | 49.00% |
| PPAR gamma | + | 0.6961 | 69.61% |
| Honey bee toxicity | - | 0.7489 | 74.89% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9946 | 99.46% |
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 | 96.10% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.48% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.45% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.70% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.46% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.07% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.45% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.79% | 91.19% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.60% | 83.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.47% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.78% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.76% | 93.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.42% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 84.21% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.11% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.83% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.69% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.20% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.11% | 91.49% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.20% | 94.08% |
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 | 162919532 |
| LOTUS | LTS0009389 |
| wikiData | Q104944484 |