[(1S,4aS,7S,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-1-yl] acetate
| Internal ID | af649ded-b2d5-40ce-81db-79a191057943 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | [(1S,4aS,7S,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-1-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C2C(CCC(C=CCC2=C)(C)OC(=O)C)C(=CO1)C(=O)C=CC(C)(C)O |
| SMILES (Isomeric) | CC(=O)O[C@H]1[C@@H]2[C@H](CC[C@](C=CCC2=C)(C)OC(=O)C)C(=CO1)C(=O)/C=C/C(C)(C)O |
| InChI | InChI=1S/C24H32O7/c1-15-8-7-11-24(6,31-17(3)26)13-9-18-19(20(27)10-12-23(4,5)28)14-29-22(21(15)18)30-16(2)25/h7,10-12,14,18,21-22,28H,1,8-9,13H2,2-6H3/b11-7?,12-10+/t18-,21+,22+,24-/m1/s1 |
| InChI Key | HQKMATXOYCWETH-VZIFCVHTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O7 |
| Molecular Weight | 432.50 g/mol |
| Exact Mass | 432.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 3.54 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(1S,4aS,7S,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-1-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/275d5fe0-8514-11ee-95b6-476d3e844aa4.jpg "2D Structure of [(1S,4aS,7S,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-1-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9710 | 97.10% |
| Caco-2 | - | 0.6212 | 62.12% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6987 | 69.87% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.8185 | 81.85% |
| OATP1B3 inhibitior | + | 0.8336 | 83.36% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9199 | 91.99% |
| P-glycoprotein inhibitior | + | 0.7055 | 70.55% |
| P-glycoprotein substrate | - | 0.5788 | 57.88% |
| CYP3A4 substrate | + | 0.6955 | 69.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8891 | 88.91% |
| CYP3A4 inhibition | - | 0.5552 | 55.52% |
| CYP2C9 inhibition | - | 0.8284 | 82.84% |
| CYP2C19 inhibition | - | 0.8077 | 80.77% |
| CYP2D6 inhibition | - | 0.9397 | 93.97% |
| CYP1A2 inhibition | - | 0.6719 | 67.19% |
| CYP2C8 inhibition | + | 0.7111 | 71.11% |
| CYP inhibitory promiscuity | - | 0.9748 | 97.48% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6654 | 66.54% |
| Eye corrosion | - | 0.9776 | 97.76% |
| Eye irritation | - | 0.9130 | 91.30% |
| Skin irritation | + | 0.5127 | 51.27% |
| Skin corrosion | - | 0.9075 | 90.75% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6303 | 63.03% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.5835 | 58.35% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.7750 | 77.50% |
| Acute Oral Toxicity (c) | III | 0.5989 | 59.89% |
| Estrogen receptor binding | + | 0.7992 | 79.92% |
| Androgen receptor binding | - | 0.5079 | 50.79% |
| Thyroid receptor binding | + | 0.6613 | 66.13% |
| Glucocorticoid receptor binding | + | 0.7431 | 74.31% |
| Aromatase binding | + | 0.5456 | 54.56% |
| PPAR gamma | + | 0.6094 | 60.94% |
| Honey bee toxicity | - | 0.7487 | 74.87% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9616 | 96.16% |
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 | 96.83% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.34% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.68% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.93% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.92% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.21% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.39% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.36% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.77% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.48% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.13% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.75% | 97.14% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 84.26% | 94.97% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.65% | 95.71% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.29% | 97.28% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.06% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163189090 |
| LOTUS | LTS0050478 |
| wikiData | Q105032281 |