4,5-dihydroxy-10-methyl-3,6-dimethylidene-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one

Details

• Internal ID: b575885a-e2ed-4866-8d6e-08b2fa11a283
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 4,5-dihydroxy-10-methyl-3,6-dimethylidene-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
• SMILES (Canonical): CC1=CCCC(=C)C(C(C2C(C1)OC(=O)C2=C)O)O
• SMILES (Isomeric): CC1=CCCC(=C)C(C(C2C(C1)OC(=O)C2=C)O)O
• InChI: InChI=1S/C15H20O4/c1-8-5-4-6-9(2)13(16)14(17)12-10(3)15(18)19-11(12)7-8/h5,11-14,16-17H,2-4,6-7H2,1H3
• InChI Key: DIYDAYLXSSIFKI-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: 0.90

Synonyms

There are no found synonyms.

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	92.15%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.16%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.14%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	86.97%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.82%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.16%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.44%	100.00%
CHEMBL2581	P07339	Cathepsin D	82.40%	98.95%

Plants that contains it

• Tanacetopsis mucronata

Cross-Links

• PubChem: 162891852
• LOTUS: LTS0178690
• wikiData: Q104981806