(1S,3aR,8R,8aR,9aR)-8-hydroxy-1,5,8-trimethyl-1,3a,4,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one

Details

• Internal ID: f4790b12-e5f7-4d23-8c75-157c4e8358bb
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (1S,3aR,8R,8aR,9aR)-8-hydroxy-1,5,8-trimethyl-1,3a,4,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
• SMILES (Canonical): CC1C2CC3C(=C(CC2OC1=O)C)CCC3(C)O
• SMILES (Isomeric): C[C@H]1[C@H]2C[C@@H]3C(=C(C[C@H]2OC1=O)C)CC[C@@]3(C)O
• InChI: InChI=1S/C15H22O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h9,11-13,17H,4-7H2,1-3H3/t9-,11+,12+,13+,15+/m0/s1
• InChI Key: YGFLVENFUDLBMX-QUQNROOTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.40

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.02%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.84%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.47%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.75%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.17%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.78%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.11%	96.95%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.84%	85.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.79%	85.14%
CHEMBL1871	P10275	Androgen Receptor	81.35%	96.43%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.81%	89.00%

Plants that contains it

• Iva microcephala

Cross-Links

• PubChem: 162979653
• LOTUS: LTS0214220
• wikiData: Q105348070