(3aS,4S,6aR,9aR,9bR)-4-hydroxy-3,6,9-trimethylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,8-dione

Details

• Internal ID: 9a7bde18-1f74-4af2-9e32-46fb4be905ac
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives
• IUPAC Name: (3aS,4S,6aR,9aR,9bR)-4-hydroxy-3,6,9-trimethylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,8-dione
• SMILES (Canonical): C=C1CC(C2C(C3C1CC(=O)C3=C)OC(=O)C2=C)O
• SMILES (Isomeric): C=C1C[C@@H]([C@H]2[C@@H]([C@@H]3[C@H]1CC(=O)C3=C)OC(=O)C2=C)O
• InChI: InChI=1S/C15H16O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h9,11-14,17H,1-5H2/t9-,11-,12-,13-,14+/m0/s1
• InChI Key: WYCIPDZFDDAEAC-QXALJWCJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₄
• Molecular Weight: 260.28 g/mol
• Exact Mass: 260.10485899 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 0.70

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	95.34%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.91%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.10%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.77%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.83%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.74%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.77%	95.89%

Plants that contains it

• Pseudostifftia kingii

Cross-Links

• PubChem: 163018460
• LOTUS: LTS0224820
• wikiData: Q105322062