Curcusone A

Details

• Internal ID: 78eb836d-9977-4d8c-a2db-154364d7dd39
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids
• IUPAC Name: (2R,6aS)-2,5-dimethyl-10-methylidene-7-prop-1-en-2-yl-3,6a,7,8,9,10a-hexahydro-2H-benzo[h]azulene-1,4-dione
• SMILES (Canonical): CC1CC2=C(C1=O)C3C(C=C(C2=O)C)C(CCC3=C)C(=C)C
• SMILES (Isomeric): C[C@@H]1CC2=C(C1=O)C3[C@@H](C=C(C2=O)C)C(CCC3=C)C(=C)C
• InChI: InChI=1S/C20H24O2/c1-10(2)14-7-6-11(3)17-15(14)8-12(4)19(21)16-9-13(5)20(22)18(16)17/h8,13-15,17H,1,3,6-7,9H2,2,4-5H3/t13-,14?,15+,17?/m1/s1
• InChI Key: YTEYTHRWXHJPKG-GJEMEMOUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₂
• Molecular Weight: 296.40 g/mol
• Exact Mass: 296.177630004 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 3.90

Synonyms

• 103630-34-8
• CCRIS 1442
• DTXSID60908533
• 2,5-Dimethyl-10-methylidene-7-(prop-1-en-2-yl)-2,3,6a,7,8,9,10,10a-octahydrobenzo[e]azulene-1,4-dione

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
CHEMBL2581	P07339	Cathepsin D	94.07%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.92%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.51%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.48%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.12%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.82%	92.94%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.13%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	81.31%	91.49%

Plants that contains it

• Jatropha curcas

Cross-Links

• PubChem: 175941
• LOTUS: LTS0171907
• wikiData: Q82877947