(3aR,4S,6aR,8S,9S,9aR,9bR)-4,8-dihydroxy-9-methyl-3,6-dimethylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one

Details

• Internal ID: b4059a94-6caa-4bc5-8625-9d86e0b3fb00
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives
• IUPAC Name: (3aR,4S,6aR,8S,9S,9aR,9bR)-4,8-dihydroxy-9-methyl-3,6-dimethylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one
• SMILES (Canonical): CC1C(CC2C1C3C(C(CC2=C)O)C(=C)C(=O)O3)O
• SMILES (Isomeric): C[C@@H]1[C@H](C[C@@H]2[C@H]1[C@@H]3[C@@H]([C@H](CC2=C)O)C(=C)C(=O)O3)O
• InChI: InChI=1S/C15H20O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7,9-14,16-17H,1,3-5H2,2H3/t7-,9+,10+,11+,12+,13-,14-/m1/s1
• InChI Key: FHYQPZNZWJKLKK-FUCUMGKVSA-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: 1.10

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.35%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.62%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.71%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.70%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.34%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.11%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.04%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.86%	95.50%
CHEMBL2581	P07339	Cathepsin D	80.37%	98.95%

Plants that contains it

• Centaurea behen

Cross-Links

• PubChem: 14378125
• LOTUS: LTS0176998
• wikiData: Q104995514