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Cryptoflavin

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 8e01e59e-dcbc-49f6-a486-b8d30815a4d7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
IUPAC Name 4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
SMILES (Canonical) CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C2C=C3C(CCCC3(O2)C)(C)C)C)C
SMILES (Isomeric) CC1=C(C(CC(C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C2C=C3C(CCCC3(O2)C)(C)C)/C)/C
InChI InChI=1S/C40H56O2/c1-29(18-13-19-31(3)22-23-35-33(5)26-34(41)28-39(35,8)9)16-11-12-17-30(2)20-14-21-32(4)36-27-37-38(6,7)24-15-25-40(37,10)42-36/h11-14,16-23,27,34,36,41H,15,24-26,28H2,1-10H3/b12-11+,18-13+,20-14+,23-22+,29-16+,30-17+,31-19+,32-21+
InChI Key WEJIOGMJJWSQFC-NNAJIMERSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C40H56O2
Molecular Weight 568.90 g/mol
Exact Mass 568.42803102 g/mol
Topological Polar Surface Area (TPSA) 29.50 Ų
XlogP 11.10

Synonyms

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Cryptoxanthin 5,8-epoxide
SCHEMBL2837893
CHEBI:176090
WEJIOGMJJWSQFC-NNAJIMERSA-N
DTXSID701317895
30311-63-8
5,8-Epoxy-5,8-dihydro-b,b-caroten-3-ol
4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(4,4,7a-Trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-3,7,12-trimethyl-1,3,5,7,9,11,13,15-heptadecaoctaenyl]-3,5,5-trimethyl-3-cyclohexen-1-ol #
4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol
4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzouran-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

2D Structure

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2D Structure of Cryptoflavin

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 97.89% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.75% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.85% 93.99%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.94% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.63% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 88.43% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.15% 86.33%
CHEMBL2581 P07339 Cathepsin D 85.77% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.67% 95.89%
CHEMBL2061 P19793 Retinoid X receptor alpha 85.39% 91.67%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.32% 100.00%
CHEMBL2004 P48443 Retinoid X receptor gamma 85.20% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.69% 92.94%
CHEMBL1870 P28702 Retinoid X receptor beta 83.63% 95.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.95% 91.71%
CHEMBL1937 Q92769 Histone deacetylase 2 81.99% 94.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.86% 93.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.50% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.37% 94.45%

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.
Citrus cavaleriei
Diospyros kaki
Pteridium aquilinum

Cross-Links

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PubChem 5376350
LOTUS LTS0070797
wikiData Q104252273