Mangostanol

Details

• Internal ID: a64a9d1f-0936-4fa8-8a9f-93d7fdc9c55a
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 8-prenylated xanthones
• IUPAC Name: 3,5,9-trihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one
• SMILES (Canonical): CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC(C(C4)O)(C)C)O)O)OC)C
• SMILES (Isomeric): CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC(C(C4)O)(C)C)O)O)OC)C
• InChI: InChI=1S/C24H26O7/c1-11(2)6-7-12-19-16(9-14(25)23(12)29-5)30-17-10-15-13(21(27)20(17)22(19)28)8-18(26)24(3,4)31-15/h6,9-10,18,25-27H,7-8H2,1-5H3
• InChI Key: KCMPFWGUVNEDHW-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₆O₇
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.16785316 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 4.70

Synonyms

• 184587-72-2
• (+)-Mangostanol
• 3,5,9-trihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one
• 3,5,9-trihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2,3,4,6-tetrahydro-1,11-dioxatetracen-6-one
• 3,5,9-trihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydropyrano(3,2-b)xanthen-6-one
• RefChem:155634
• CHEMBL1224250
• 2H,6H-Pyrano[3,2-b]xanthen-6-one, 3,4-dihydro-3,5,9-trihydroxy-8-methoxy-2,2-dimethyl-7-(3-methyl-2-butenyl)-, (+)- (9CI); (+)-3,4-Dihydro-3,5,9-trihydroxy-8-methoxy-2,2-dimethyl-7-(3-methyl-2-buten-1-yl)-2H,6H-pyrano[3,2-b]xanthen-6-one; (+)-Mangostanol
• orb1682163
• SCHEMBL30662541
• DTXSID301318291
• HY-N3324
• BDBM50325676
• AKOS032961774
• DA-75301
• FS-10507
• CS-0023896
• 3,5,9-Trihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H,6H-pyrano[3,2-b]xanthen-6-one

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	99.86%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.01%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.82%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.06%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.46%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.92%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	89.82%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.67%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.51%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.36%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.75%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.04%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	84.39%	94.75%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.12%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.02%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.75%	89.34%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.39%	85.30%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.65%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.25%	99.23%

Plants that contains it

• Garcinia mangostana

Cross-Links

• PubChem: 10048103
• NPASS: NPC117854
• ChEMBL: CHEMBL1224250
• LOTUS: LTS0160807
• wikiData: Q104398992