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Capsanthin-3,6-epoxide

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID b62875ff-7b92-466c-b39c-942c805a89af
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
IUPAC Name (2E,4E,6E,8E,10E,12E,14E,16E,18E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-19-[(1R,2R,4S)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
SMILES (Canonical) CC(=CC=CC=C(C)C=CC=C(C)C=CC12C(CC(O1)CC2(C)O)(C)C)C=CC=C(C)C=CC(=O)C3(CC(CC3(C)C)O)C
SMILES (Isomeric) C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@]12[C@](C[C@@H](O1)CC2(C)C)(C)O)/C=C/C=C(\C)/C=C/C(=O)[C@@]3(C[C@H](CC3(C)C)O)C
InChI InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35(42)38(9)26-33(41)25-36(38,5)6)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)27-34(44-40)28-39(40,10)43/h11-24,33-34,41,43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t33-,34-,38-,39+,40+/m0/s1
InChI Key TWTPPPZIWNGQCQ-YNKJSWFTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H56O4
Molecular Weight 600.90 g/mol
Exact Mass 600.41786026 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 10.00

Synonyms

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Q63399734
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-19-[(1R,2R,4S)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one

2D Structure

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2D Structure of Capsanthin-3,6-epoxide

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.01% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.64% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.40% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.94% 100.00%
CHEMBL1870 P28702 Retinoid X receptor beta 81.16% 95.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.03% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.99% 92.94%
CHEMBL2061 P19793 Retinoid X receptor alpha 80.30% 91.67%

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.
Capsicum annuum

Cross-Links

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PubChem 11734696
LOTUS LTS0270721
wikiData Q63399734