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Capsochrome

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 df71010c-8e83-477b-b883-90f80380b954
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2E,4Z,6Z,8E,10Z,12E,14E,16Z)-17-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,12-trimethyloctadeca-2,4,6,8,10,12,14,16-octaen-1-one
SMILES (Canonical) CC(=CC=CC=C(C)C1C=C2C(CC(CC2(O1)C)O)(C)C)C=CC=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)/C1C=C2C(CC(CC2(O1)C)O)(C)C)/C=C\C=C(/C)\C=C/C=C(/C)\C=C\C(=O)C3(CC(CC3(C)C)O)C
InChI InChI=1S/C40H56O4/c1-28(15-11-12-20-31(4)34-23-35-37(5,6)24-32(41)27-40(35,10)44-34)16-13-17-29(2)18-14-19-30(3)21-22-36(43)39(9)26-33(42)25-38(39,7)8/h11-23,32-34,41-42H,24-27H2,1-10H3/b12-11+,16-13-,18-14-,22-21+,28-15+,29-17+,30-19-,31-20-
InChI Key PLVBBQBJTBWTDY-XGNSBGGRSA-N
Popularity 4 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 9.70

Synonyms

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CHEBI:192923
5,8-Epoxy-5,8-dihydro-3,3'-dihydroxy-b,k-caroten-6'-one
(2E,4Z,6Z,8E,10Z,12E,14E,16Z)-17-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzouran-2-yl)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,12-trimethyloctadeca-2,4,6,8,10,12,14,16-octaen-1-one

2D Structure

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2D Structure of Capsochrome

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 95.89% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.01% 91.11%
CHEMBL2581 P07339 Cathepsin D 90.46% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.59% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.84% 89.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.00% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.22% 93.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.55% 100.00%

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 131752089
LOTUS LTS0189467
wikiData Q105211257