Zedoarol

Details

• Internal ID: 023438ce-3fe2-4698-9ec2-f5fc06eeed34
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes
• IUPAC Name: (5aS,8S,8aS)-8a-hydroxy-1,8-dimethyl-5-methylidene-5a,6,7,8-tetrahydro-4H-azuleno[6,5-b]furan-9-one
• SMILES (Canonical): CC1CCC2C1(C(=O)C3=C(CC2=C)OC=C3C)O
• SMILES (Isomeric): C[C@H]1CC[C@@H]2[C@@]1(C(=O)C3=C(CC2=C)OC=C3C)O
• InChI: InChI=1S/C15H18O3/c1-8-6-12-13(9(2)7-18-12)14(16)15(17)10(3)4-5-11(8)15/h7,10-11,17H,1,4-6H2,2-3H3/t10-,11-,15-/m0/s1
• InChI Key: CKDRPCYJCDMPFO-PGUXBMHVSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₃
• Molecular Weight: 246.30 g/mol
• Exact Mass: 246.125594432 g/mol
• Topological Polar Surface Area (TPSA): 50.40 Ų
• XlogP: 2.20

Synonyms

• CHEBI:81128
• DTXSID401113272
• C17490
• Q27155086
• (4aS,5S,7aS)-5,6,7,7a,8,9-Hexahydro-4a-hydroxy-3,5-dimethyl-8-methyleneazuleno[6,5-b]furan-4(4aH)-one
• 103994-22-5

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
CHEMBL3137262	O60341	LSD1/CoREST complex	92.29%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.50%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.81%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.33%	89.00%
CHEMBL2581	P07339	Cathepsin D	87.70%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.04%	99.23%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	83.61%	86.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.76%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.66%	96.21%

Plants that contains it

• Curcuma aeruginosa
• Curcuma zedoaria

Cross-Links

• PubChem: 46173920
• NPASS: NPC11707
• LOTUS: LTS0124150
• wikiData: Q27155086