[(3S,4aR,6aR,8S,10R,10aR,10bS)-8-acetyloxy-3-ethenyl-3,4a,7,7,10a-pentamethyl-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] 3-methylbut-2-enoate

Details

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Internal ID 8b7675a2-7e22-44d0-817d-32ced0eaa18d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(3S,4aR,6aR,8S,10R,10aR,10bS)-8-acetyloxy-3-ethenyl-3,4a,7,7,10a-pentamethyl-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] 3-methylbut-2-enoate
SMILES (Canonical) CC(=CC(=O)OC1CC(C(C2C1(C3CCC(OC3(C(=O)C2)C)(C)C=C)C)(C)C)OC(=O)C)C
SMILES (Isomeric) CC(=CC(=O)O[C@@H]1C[C@@H](C([C@@H]2[C@@]1([C@@H]3CC[C@@](O[C@]3(C(=O)C2)C)(C)C=C)C)(C)C)OC(=O)C)C
InChI InChI=1S/C27H40O6/c1-10-25(7)12-11-18-26(8)19(14-20(29)27(18,9)33-25)24(5,6)21(31-17(4)28)15-22(26)32-23(30)13-16(2)3/h10,13,18-19,21-22H,1,11-12,14-15H2,2-9H3/t18-,19+,21-,22+,25+,26-,27+/m0/s1
InChI Key QQJCMJHTWPMGCB-JJAXUJKKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H40O6
Molecular Weight 460.60 g/mol
Exact Mass 460.28248899 g/mol
Topological Polar Surface Area (TPSA) 78.90 Ų
XlogP 5.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,4aR,6aR,8S,10R,10aR,10bS)-8-acetyloxy-3-ethenyl-3,4a,7,7,10a-pentamethyl-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] 3-methylbut-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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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 96.33% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 92.59% 91.19%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.50% 92.94%
CHEMBL2581 P07339 Cathepsin D 88.79% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.20% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.20% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.20% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.69% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 86.72% 94.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.62% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.60% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.22% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.59% 92.62%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 84.32% 85.30%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.07% 97.14%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.62% 93.04%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.82% 100.00%
CHEMBL1902 P62942 FK506-binding protein 1A 81.04% 97.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.15% 95.89%

Plants that contains it

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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.
Helichrysum ambiguum

Cross-Links

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PubChem 14262723
LOTUS LTS0097165
wikiData Q105225846