4,10-Epizedoarondiol

Details

• Internal ID: 1db813bc-5b4e-4b40-bf5b-fde498e75190
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes
• IUPAC Name: (3R,3aS,8S,8aR)-3,8-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4,7,8a-hexahydroazulen-6-one
• SMILES (Canonical): CC(=C1CC2C(CCC2(C)O)C(CC1=O)(C)O)C
• SMILES (Isomeric): CC(=C1C[C@H]2[C@@H](CC[C@@]2(C)O)[C@@](CC1=O)(C)O)C
• InChI: InChI=1S/C15H24O3/c1-9(2)10-7-12-11(5-6-14(12,3)17)15(4,18)8-13(10)16/h11-12,17-18H,5-8H2,1-4H3/t11-,12+,14-,15+/m1/s1
• InChI Key: TXIKNNOOLCGADE-OSRDXIQISA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.60

Synonyms

• 98644-24-7
• 4,10-Epizedoarondiol
• CHEMBL2332880
• (1R,3aR,4S,8aS)-1,4-dihydroxy-1,4-dimethyl-7-(propan-2-ylidene)-decahydroazulen-6-one
• 6(1H)-Azulenone, octahydro-1,4-dihydroxy-1,4-dimethyl-7-(1-methylethylidene)-, (1R,3aR,4S,8aS)-
• DTXSID501317851
• BDBM50429859
• AKOS040760767
• LS-23587
• HY-122915
• CS-0090428
• (3R,3aS,8S,8aR)-3,8-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4,7,8a-hexahydroazulen-6-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	35100 nM	IC50	PMID: 23387824
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	15700 nM	IC50	PMID: 23387824

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.50%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.96%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.92%	85.14%
CHEMBL2581	P07339	Cathepsin D	91.68%	98.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	91.24%	93.04%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.61%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.84%	91.11%
CHEMBL299	P17252	Protein kinase C alpha	88.27%	98.03%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	86.38%	85.30%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.77%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.07%	93.03%
CHEMBL1937	Q92769	Histone deacetylase 2	84.33%	94.75%
CHEMBL2996	Q05655	Protein kinase C delta	83.69%	97.79%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.70%	99.23%
CHEMBL1902	P62942	FK506-binding protein 1A	82.23%	97.05%
CHEMBL340	P08684	Cytochrome P450 3A4	81.52%	91.19%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.28%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.07%	97.09%

Plants that contains it

• Adiantum capillus-veneris
• Curcuma aromatica
• Curcuma heyneana
• Curcuma kwangsiensis
• Curcuma phaeocaulis
• Curcuma wenyujin
• Curcuma zedoaria
• Fraxinus quadrangulata
• Goniothalamus borneensis
• Jacobaea maritima

Cross-Links

• PubChem: 24834047
• NPASS: NPC124289
• ChEMBL: CHEMBL2332880
• LOTUS: LTS0178595
• wikiData: Q105266767