Coronarin D

Details

• Internal ID: 7d9941b4-c3e5-4159-bd77-931373d5f3be
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (3Z)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-hydroxyoxolan-2-one
• SMILES (Canonical): CC1(CCCC2(C1CCC(=C)C2CC=C3CC(OC3=O)O)C)C
• SMILES (Isomeric): C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2C/C=C\3/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/h7,15-17,21H,1,5-6,8-12H2,2-4H3/b14-7-/t15-,16-,17?,20+/m0/s1
• InChI Key: DYYYQLXAGIXUGM-FKKKBMQXSA-N
• Popularity: 16 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: 5.00

Synonyms

• 119188-37-3
• CHEMBL1288153
• A892637
• 2(3H)-Furanone,3-[2-[(1S,4aS,8aS)-decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]ethylidene]dihydro-5-hydroxy-,(3E)-

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	96.88%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.42%	97.25%
CHEMBL2581	P07339	Cathepsin D	91.36%	98.95%
CHEMBL1977	P11473	Vitamin D receptor	91.09%	99.43%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.59%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.89%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.66%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	86.12%	83.82%
CHEMBL1902	P62942	FK506-binding protein 1A	85.85%	97.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.95%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.54%	82.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.54%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.02%	94.45%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.02%	93.03%

Plants that contains it

• Curcuma kwangsiensis
• Curcuma phaeocaulis
• Curcuma wenyujin
• Curcuma zedoaria
• Hedychium coronarium

Cross-Links

• PubChem: 52947373
• NPASS: NPC217394
• ChEMBL: CHEMBL1288153
• LOTUS: LTS0176354
• wikiData: Q104991652