(1aR,3R,3aR,4R,5R,6R,7aS)-5-acetyloxy-6-[(1S,6R)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-4-[(2R)-2-methylbutanoyl]oxy-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[3,3a-b]oxirene-3-carboxylic acid
Internal ID | ab0ee4a1-d326-4070-b324-dc31083e1af6 |
Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
IUPAC Name | (1aR,3R,3aR,4R,5R,6R,7aS)-5-acetyloxy-6-[(1S,6R)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-4-[(2R)-2-methylbutanoyl]oxy-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[3,3a-b]oxirene-3-carboxylic acid |
SMILES (Canonical) | CCC(C)C(=O)OC1C(C(C(=C)C23C1(C(CC2O3)C(=O)O)C)C4(C=CC(=O)C(C4CC(=O)OC)(C)C)C)OC(=O)C |
SMILES (Isomeric) | CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@@H](C(=C)[C@]23[C@@]1([C@@H](C[C@H]2O3)C(=O)O)C)[C@]4(C=CC(=O)C([C@@H]4CC(=O)OC)(C)C)C)OC(=O)C |
InChI | InChI=1S/C31H42O10/c1-10-15(2)27(37)40-25-24(39-17(4)32)23(16(3)31-21(41-31)13-18(26(35)36)30(25,31)8)29(7)12-11-20(33)28(5,6)19(29)14-22(34)38-9/h11-12,15,18-19,21,23-25H,3,10,13-14H2,1-2,4-9H3,(H,35,36)/t15-,18+,19+,21-,23-,24-,25+,29+,30-,31-/m1/s1 |
InChI Key | KVIVZEJTNVYLGT-NVNXDMEISA-N |
Popularity | 0 references in papers |
Molecular Formula | C31H42O10 |
Molecular Weight | 574.70 g/mol |
Exact Mass | 574.27779753 g/mol |
Topological Polar Surface Area (TPSA) | 146.00 Ų |
XlogP | 3.20 |
There are no found synonyms. |
![2D Structure of (1aR,3R,3aR,4R,5R,6R,7aS)-5-acetyloxy-6-[(1S,6R)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-4-[(2R)-2-methylbutanoyl]oxy-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[3,3a-b]oxirene-3-carboxylic acid 2D Structure of (1aR,3R,3aR,4R,5R,6R,7aS)-5-acetyloxy-6-[(1S,6R)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-4-[(2R)-2-methylbutanoyl]oxy-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[3,3a-b]oxirene-3-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d7f25a60-866e-11ee-930f-6f54ef5720c6.jpg)
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
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 | 97.49% | 96.09% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.35% | 85.14% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.22% | 94.45% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.90% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 95.28% | 98.95% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 92.22% | 97.79% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.59% | 91.19% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.92% | 95.50% |
CHEMBL299 | P17252 | Protein kinase C alpha | 88.57% | 98.03% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.15% | 95.56% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.68% | 90.17% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.56% | 86.33% |
CHEMBL4208 | P20618 | Proteasome component C5 | 83.70% | 90.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.55% | 94.00% |
CHEMBL5028 | O14672 | ADAM10 | 82.25% | 97.50% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.15% | 92.62% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.36% | 95.71% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.21% | 93.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.12% | 95.89% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.99% | 97.14% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.21% | 92.50% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.05% | 96.00% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.03% | 100.00% |
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.
To see more specific details click the taxa you are interested in.
Turraea pubescens |
PubChem | 162939198 |
LOTUS | LTS0265581 |
wikiData | Q105146546 |