Crocetin

Details

• Internal ID: a483cc13-1d72-42a2-b497-9c66b71e8683
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid
• InChI: InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+
• InChI Key: PANKHBYNKQNAHN-MQQNZMFNSA-N
• Popularity: 970 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₄
• Molecular Weight: 328.40 g/mol
• Exact Mass: 328.16745924 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 5.40

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:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL221	P23219	Cyclooxygenase-1	28000 nM	IC50	PMID: 16038536

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2061	P19793	Retinoid X receptor alpha	81.05%	91.67%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.77%	95.50%

Plants that contains it

• Brassica oleracea
• Crocus sativus
• Crocus vernus
• Gardenia jasminoides
• Verbascum lychnitis

Cross-Links

• PubChem: 5281232
• NPASS: NPC43053
• ChEMBL: CHEMBL464792
• LOTUS: LTS0129423
• wikiData: Q2714546