CID 162910896

Details

• Internal ID: 6848bd40-802a-430d-a5f1-37e32ceb7146
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
• 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=CC23C(CC(CC2(O3)C)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@@]23[C@@](O2)(C[C@H](CC3(C)C)O)C
• InChI: InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t22?,33-,34-,38-,39-,40+/m0/s1
• InChI Key: PGYAYSRVSAJXTE-RXKYRTENSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₆O₄
• Molecular Weight: 600.90 g/mol
• Exact Mass: 600.41786026 g/mol
• Topological Polar Surface Area (TPSA): 73.20 Ų
• XlogP: 8.70

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

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	97.17%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.74%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	89.88%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.13%	89.00%
CHEMBL2581	P07339	Cathepsin D	82.55%	98.95%
CHEMBL2061	P19793	Retinoid X receptor alpha	82.24%	91.67%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.70%	100.00%
CHEMBL1870	P28702	Retinoid X receptor beta	80.99%	95.00%
CHEMBL2004	P48443	Retinoid X receptor gamma	80.54%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.20%	95.89%

Plants that contains it

• Helianthus annuus

Cross-Links

• PubChem: 162910896
• LOTUS: LTS0065280
• wikiData: Q105208782