Candidalactone

Details

• Internal ID: 5d4d93a7-ad07-496b-b11c-177e6e9d9157
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: (1R,3R,4aS,10bR)-3-ethenyl-3,7,7,10b-tetramethyl-6-oxo-2,4,4a,8,9,10-hexahydro-1H-benzo[c]chromene-1-carboxylic acid
• SMILES (Canonical): CC1(CCCC2=C1C(=O)OC3C2(C(CC(C3)(C)C=C)C(=O)O)C)C
• SMILES (Isomeric): C[C@]1(C[C@H]([C@]2([C@H](C1)OC(=O)C3=C2CCCC3(C)C)C)C(=O)O)C=C
• InChI: InChI=1S/C20H28O4/c1-6-19(4)10-13(16(21)22)20(5)12-8-7-9-18(2,3)15(12)17(23)24-14(20)11-19/h6,13-14H,1,7-11H2,2-5H3,(H,21,22)/t13-,14-,19+,20-/m0/s1
• InChI Key: NTAKAWMWMVZWTA-LHHVKLHASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₄
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.19875937 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 4.40

Synonyms

• CHEMBL516842

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.35%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.06%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.88%	86.33%
CHEMBL2581	P07339	Cathepsin D	89.09%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	88.13%	91.19%
CHEMBL1902	P62942	FK506-binding protein 1A	87.53%	97.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.50%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.67%	99.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.96%	93.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.85%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.21%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.02%	91.07%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.93%	85.14%
CHEMBL4530	P00488	Coagulation factor XIII	81.22%	96.00%
CHEMBL5028	O14672	ADAM10	81.11%	97.50%

Plants that contains it

• Vellozia candida

Cross-Links

• PubChem: 10382109
• LOTUS: LTS0094468
• wikiData: Q105185338