[5-Acetyloxy-3-(2,5-dioxopyrrol-3-yl)-6-[6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylpropanoate
Internal ID | f2b63ad5-3335-40ed-8b86-6a1d416ad73d |
Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
IUPAC Name | [5-acetyloxy-3-(2,5-dioxopyrrol-3-yl)-6-[6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylpropanoate |
SMILES (Canonical) | CC(C)C(=O)OC1C(C(C(=C)C23C1(C(CC2O3)C4=CC(=O)NC4=O)C)C5(C=CC(=O)C(C5CC(=O)OC)(C)C)C)OC(=O)C |
SMILES (Isomeric) | CC(C)C(=O)OC1C(C(C(=C)C23C1(C(CC2O3)C4=CC(=O)NC4=O)C)C5(C=CC(=O)C(C5CC(=O)OC)(C)C)C)OC(=O)C |
InChI | InChI=1S/C33H41NO10/c1-15(2)29(40)43-27-26(42-17(4)35)25(31(7)11-10-21(36)30(5,6)20(31)14-24(38)41-9)16(3)33-22(44-33)13-19(32(27,33)8)18-12-23(37)34-28(18)39/h10-12,15,19-20,22,25-27H,3,13-14H2,1-2,4-9H3,(H,34,37,39) |
InChI Key | OYHDEZIALAUGQD-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C33H41NO10 |
Molecular Weight | 611.70 g/mol |
Exact Mass | 611.27304650 g/mol |
Topological Polar Surface Area (TPSA) | 155.00 Ų |
XlogP | 2.40 |
There are no found synonyms. |
![2D Structure of [5-Acetyloxy-3-(2,5-dioxopyrrol-3-yl)-6-[6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylpropanoate 2D Structure of [5-Acetyloxy-3-(2,5-dioxopyrrol-3-yl)-6-[6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/e8131e10-8532-11ee-ae01-35a25f9b9c03.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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.36% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.19% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.95% | 96.09% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.52% | 85.14% |
CHEMBL299 | P17252 | Protein kinase C alpha | 93.91% | 98.03% |
CHEMBL2581 | P07339 | Cathepsin D | 93.60% | 98.95% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 92.22% | 97.79% |
CHEMBL4208 | P20618 | Proteasome component C5 | 90.44% | 90.00% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 90.43% | 97.28% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.25% | 91.19% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.42% | 94.00% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.03% | 91.07% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.18% | 92.62% |
CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 88.02% | 85.30% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.54% | 95.89% |
CHEMBL3401 | O75469 | Pregnane X receptor | 85.42% | 94.73% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.11% | 91.03% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.96% | 97.25% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.37% | 96.21% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.26% | 97.09% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.10% | 95.71% |
CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 83.86% | 88.84% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.31% | 89.34% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.11% | 99.17% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.62% | 96.77% |
CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.99% | 95.71% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 81.96% | 95.93% |
CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.76% | 88.56% |
CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.72% | 94.00% |
CHEMBL255 | P29275 | Adenosine A2b receptor | 80.55% | 98.59% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.51% | 94.33% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.00% | 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 | 73236006 |
LOTUS | LTS0042485 |
wikiData | Q105203203 |