CID 163054442

Details

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Internal ID 381a7e33-a457-4324-8c91-40a419541a71
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
IUPAC Name
SMILES (Canonical) CC(=CC=CC=C(C)C=CC=C(C)C=C=C1C(CC(CC1(C)O)O)(C)C)C=CC=C(C)C=CC2C(CC(CC2(C)O)O)(C)C
SMILES (Isomeric) C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O)/C=C/C=C(\C)/C=C/[C@H]2[C@](C[C@H](CC2(C)C)O)(C)O
InChI InChI=1S/C40H58O4/c1-29(17-13-19-31(3)21-23-35-37(5,6)25-33(41)27-39(35,9)43)15-11-12-16-30(2)18-14-20-32(4)22-24-36-38(7,8)26-34(42)28-40(36,10)44/h11-23,33-35,41-44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t24?,33-,34-,35+,39+,40+/m0/s1
InChI Key CSPFTKVVQSYLRS-SDCDDBIKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H58O4
Molecular Weight 602.90 g/mol
Exact Mass 602.43351033 g/mol
Topological Polar Surface Area (TPSA) 80.90 Ų
XlogP 8.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 163054442

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 96.81% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.17% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.50% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 84.25% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.32% 85.14%
CHEMBL2061 P19793 Retinoid X receptor alpha 81.28% 91.67%
CHEMBL1870 P28702 Retinoid X receptor beta 80.64% 95.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.54% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.36% 89.00%

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.
Erythranthe lutea

Cross-Links

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PubChem 163054442
LOTUS LTS0150950
wikiData Q104969485