Podoandin

Details

• Internal ID: e2a10468-ff36-442a-a29e-1a34b5dddaff
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: (3aS,8aS)-1,5,8-trimethyl-4,6,8a,9-tetrahydro-3aH-azuleno[6,5-b]furan-2-one
• SMILES (Canonical): CC1=C2CC=C(C2CC3=C(C(=O)OC3C1)C)C
• SMILES (Isomeric): CC1=C2CC=C([C@@H]2CC3=C(C(=O)O[C@H]3C1)C)C
• InChI: InChI=1S/C15H18O2/c1-8-4-5-11-9(2)6-14-13(7-12(8)11)10(3)15(16)17-14/h4,12,14H,5-7H2,1-3H3/t12-,14-/m0/s1
• InChI Key: KQBRXXMGSZOJLH-JSGCOSHPSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₂
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 1.60

Synonyms

• 142279-47-8
• (3aS,8aS)-1,5,8-trimethyl-4,6,8a,9-tetrahydro-3aH-azuleno[6,5-b]furan-2-one
• DTXSID70161995
• 5H,8H-guaia-1(10),3,7(11)-trien-8,12-olide

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	90.84%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.77%	98.95%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	85.30%	86.00%
CHEMBL3401	O75469	Pregnane X receptor	84.40%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.09%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.48%	91.11%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.37%	93.65%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.37%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.22%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 197463
• LOTUS: LTS0132328
• wikiData: Q83030489