(+)-Isoxanthochymol

Details

• Internal ID: 95c99100-90dc-494e-b3e1-3777d05492fd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: 7-(3,4-dihydroxybenzoyl)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione
• SMILES (Canonical): CC(=CCC1CC23CC(C(OC2=C(C(=O)C(C3=O)(C1(C)C)CC=C(C)C)C(=O)C4=CC(=C(C=C4)O)O)(C)C)CC=C(C)C)C
• SMILES (Isomeric): CC(=CCC1CC23CC(C(OC2=C(C(=O)C(C3=O)(C1(C)C)CC=C(C)C)C(=O)C4=CC(=C(C=C4)O)O)(C)C)CC=C(C)C)C
• InChI: InChI=1S/C38H50O6/c1-22(2)11-14-26-20-37-21-27(15-12-23(3)4)36(9,10)44-33(37)30(31(41)25-13-16-28(39)29(40)19-25)32(42)38(34(37)43,35(26,7)8)18-17-24(5)6/h11-13,16-17,19,26-27,39-40H,14-15,18,20-21H2,1-10H3
• InChI Key: KXTNVBQRLRYVCO-UHFFFAOYSA-N
• Popularity: 14 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₀O₆
• Molecular Weight: 602.80 g/mol
• Exact Mass: 602.36073931 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 8.90

Synonyms

• Isoxanthochymol
• SCHEMBL19565401
• CHEBI:172769
• 7-(3,4-dihydroxybenzoyl)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.12%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.57%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.25%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	92.66%	93.40%
CHEMBL4208	P20618	Proteasome component C5	92.21%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.50%	89.00%
CHEMBL2581	P07339	Cathepsin D	89.27%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	89.25%	94.73%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.28%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.99%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.92%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.85%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.80%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.76%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.29%	94.45%

Plants that contains it

• Garcinia bancana
• Garcinia cowa
• Garcinia dulcis
• Garcinia griffithii
• Garcinia intermedia
• Garcinia latissima
• Garcinia livingstonei
• Garcinia madruno
• Garcinia multiflora
• Garcinia ovalifolia
• Garcinia pedunculata
• Garcinia pyrifera
• Garcinia subelliptica
• Moronobea coccinea
• Pentadesma butyracea
• Symphonia globulifera

Cross-Links

• PubChem: 14282765
• LOTUS: LTS0181245
• wikiData: Q105147514