Coronarin C

Details

• Internal ID: e1ec4a40-97a6-49f9-ad05-cd9512770de2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: 4-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
• SMILES (Canonical): CC1(CCCC2(C1CCC(=C)C2CCC3=CC(OC3=O)O)C)C
• SMILES (Isomeric): C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CCC3=CC(OC3=O)O)(C)C
• InChI: InChI=1S/C20H30O3/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)15(13)8-7-14-12-17(21)23-18(14)22/h12,15-17,21H,1,5-11H2,2-4H3/t15-,16-,17?,20+/m0/s1
• InChI Key: RNPDONJEBKWTIQ-SEVYOHKTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₃
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.21949481 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 5.10

Synonyms

• CHEMBL1288154

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	97.99%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.16%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.17%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.38%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.28%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.23%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.12%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.59%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.38%	99.23%

Plants that contains it

• Hedychium coronarium

Cross-Links

• PubChem: 52947374
• NPASS: NPC251528
• ChEMBL: CHEMBL1288154
• LOTUS: LTS0188702
• wikiData: Q105241732