CID 14806212

Details

• Internal ID: add88d24-caac-4546-8a17-79a50d6f39ec
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: 1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
• SMILES (Canonical): CC12CCCC(C1CCC(=C)C2CCC3=CCOC3=O)(C)C(=O)O
• SMILES (Isomeric): CC12CCCC(C1CCC(=C)C2CCC3=CCOC3=O)(C)C(=O)O
• InChI: InChI=1S/C20H28O4/c1-13-5-8-16-19(2,10-4-11-20(16,3)18(22)23)15(13)7-6-14-9-12-24-17(14)21/h9,15-16H,1,4-8,10-12H2,2-3H3,(H,22,23)
• InChI Key: FHQSDRHZGCMBKG-UHFFFAOYSA-N
• Popularity: 3 references 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: 4.10

Synonyms

• CHEBI:181605
• AKOS040736722
• NCGC00385344-01
• 1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
• 1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-uran-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
• NCGC00385344-01_C20H28O4_1-Naphthalenecarboxylic acid, 5-[2-(2,5-dihydro-2-oxo-3-furanyl)ethyl]decahydro-1,4a-dimethyl-6-methylene-

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	97.08%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.48%	97.25%
CHEMBL2581	P07339	Cathepsin D	91.69%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.98%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.99%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.41%	99.23%
CHEMBL4040	P28482	MAP kinase ERK2	84.32%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.65%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	82.03%	91.19%
CHEMBL5028	O14672	ADAM10	81.33%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.94%	100.00%

Plants that contains it

• Acanthostyles buniifolius
• Agathis macrophylla
• Brickellia lemmonii
• Calocedrus formosana
• Gutierrezia sarothrae
• Platycladus orientalis
• Stuckenia pectinata

Cross-Links

• PubChem: 14806212
• LOTUS: LTS0100511
• wikiData: Q104995418