(3aR,4R,6Z,8S,10Z)-4,8-Dihydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2(3H)-one

Details

• Internal ID: b63f3110-ae8c-4a69-9710-2e9f370fec68
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: 4,8-dihydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
• SMILES (Canonical): CC1=CC2C(C(CC(=CC(C1)O)C)O)C(=C)C(=O)O2
• SMILES (Isomeric): CC1=CC2C(C(CC(=CC(C1)O)C)O)C(=C)C(=O)O2
• InChI: InChI=1S/C15H20O4/c1-8-4-11(16)5-9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h4,7,11-14,16-17H,3,5-6H2,1-2H3
• InChI Key: FGJATCOCAOQTBA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 0.70

Synonyms

• 72229-33-5

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.14%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	89.26%	83.82%
CHEMBL3401	O75469	Pregnane X receptor	85.95%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.12%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.17%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.96%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.43%	93.03%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.14%	85.14%
CHEMBL2581	P07339	Cathepsin D	80.32%	98.95%

Plants that contains it

• Eupatorium chinense
• Eupatorium mikanioides
• Helianthus pumilus
• Heliomeris longifolia

Cross-Links

• PubChem: 331147
• LOTUS: LTS0250271
• wikiData: Q104994914