(3S,3aR,4R,6aR,9S,9aR,9bR)-4-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione

Details

• Internal ID: 1b65e7c2-82d0-4626-860c-be0fa75e231b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives
• IUPAC Name: (3S,3aR,4R,6aR,9S,9aR,9bR)-4-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
• SMILES (Canonical): CC1C2C(CC1=O)C(=C)CC(C3C2OC(=O)C3C)O
• SMILES (Isomeric): C[C@H]1[C@H]2[C@@H](CC1=O)C(=C)C[C@H]([C@@H]3[C@@H]2OC(=O)[C@H]3C)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/h7-9,11-14,17H,1,4-5H2,2-3H3/t7-,8+,9+,11-,12+,13-,14-/m1/s1
• InChI Key: ZAPNUFCAIXITRW-CPQQZAPXSA-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): 63.60 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.75%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	91.58%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.83%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.82%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.52%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.53%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.27%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.58%	99.23%

Plants that contains it

• Crepis crocea

Cross-Links

• PubChem: 162945882
• LOTUS: LTS0204971
• wikiData: Q105370003