(3S,3aR,4R,9aR,9bS)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione

Details

• Internal ID: 5c77fd74-9f38-40b8-a8bf-586c3b7fddd1
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (3S,3aR,4R,9aR,9bS)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
• SMILES (Canonical): CC1C2C(CC(=C3C(C2OC1=O)C(=CC3=O)C)C)O
• SMILES (Isomeric): C[C@H]1[C@@H]2[C@@H](CC(=C3[C@H]([C@@H]2OC1=O)C(=CC3=O)C)C)O
• InChI: InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3/t8-,10+,12+,13+,14-/m0/s1
• InChI Key: YMUOZXZDDBRJEP-ZSEFECIWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 0.60

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	96.46%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.41%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.91%	98.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.58%	94.80%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.86%	95.56%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	87.36%	86.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.78%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.00%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.53%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.34%	96.09%

Plants that contains it

• Achillea millefolium
• Artemisia incana
• Artemisia tilesii
• Seriphidium deserti

Cross-Links

• PubChem: 1268324
• LOTUS: LTS0096209
• wikiData: Q105350752