(3S,3aR,4S,6aS,7R,9aR,9bR)-4,7-dihydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one

Details

• Internal ID: 4c6e0e9d-7973-45bd-af48-1890639ebe0c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives
• IUPAC Name: (3S,3aR,4S,6aS,7R,9aR,9bR)-4,7-dihydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one
• SMILES (Canonical): CC1C2C(CC(=C)C3C(C=C(C3C2OC1=O)C)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]2[C@H](CC(=C)[C@H]3[C@@H](C=C([C@@H]3[C@H]2OC1=O)C)O)O
• InChI: InChI=1S/C15H20O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8-14,16-17H,1,4H2,2-3H3/t8-,9+,10-,11-,12-,13+,14+/m0/s1
• InChI Key: LHEKNORJBDXZLE-WWRXHXRLSA-N
• Popularity: 1 reference 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: 0.40

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
CHEMBL1951	P21397	Monoamine oxidase A	90.67%	91.49%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	89.99%	94.80%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.97%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.71%	95.56%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	86.55%	86.00%
CHEMBL2581	P07339	Cathepsin D	86.08%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.94%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.06%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.57%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.83%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.44%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.53%	86.33%

Plants that contains it

• Artemisia fragrans

Cross-Links

• PubChem: 163056398
• LOTUS: LTS0106839
• wikiData: Q105151729