Mangostinone

Details

• Internal ID: 8ce0eba4-550e-441e-9bd2-8d5286fa72e3
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 2-prenylated xanthones
• IUPAC Name: 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5-trihydroxyxanthen-9-one
• SMILES (Canonical): CC(=CCCC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C=CC=C3O)O)C)C
• SMILES (Isomeric): CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC3=C(C2=O)C=CC=C3O)O)/C)C
• InChI: InChI=1S/C23H24O5/c1-13(2)6-4-7-14(3)10-11-15-18(25)12-19-20(21(15)26)22(27)16-8-5-9-17(24)23(16)28-19/h5-6,8-10,12,24-26H,4,7,11H2,1-3H3/b14-10+
• InChI Key: RJLWIAOXQDZMTB-GXDHUFHOSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₄O₅
• Molecular Weight: 380.40 g/mol
• Exact Mass: 380.16237386 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 6.20

Synonyms

• 166197-40-6
• 9H-Xanthen-9-one, 2-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-1,3,5-trihydroxy-
• CHEMBL481310
• CHEBI:175012
• DTXSID301318091
• 2-geranyl-1,3,5-trihydroxyxanthone
• 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5-trihydroxyxanthen-9-one
• 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5-trihydroxy-xanthen-9-one
• 2-[(2E)-3,7-DIMETHYLOCTA-2,6-DIEN-1-YL]-1,3,5-TRIHYDROXY-9H-XANTHEN-9-ONE
• 9H-Xanthen-9-one, 2-[(2E)-3,7-dimethyl-2,6-octadienyl]-1,3,5-trihydroxy-

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	99.42%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.86%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	97.53%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.76%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.61%	89.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.89%	92.08%
CHEMBL1951	P21397	Monoamine oxidase A	93.09%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.03%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.31%	99.23%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	89.17%	83.57%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.36%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.27%	93.99%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.47%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.10%	94.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	83.24%	83.10%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.43%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.75%	99.15%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.45%	95.50%

Plants that contains it

• Aster bellidiastrum
• Caragana halodendron
• Davallia divaricata
• Dolomiaea souliei
• Eucalyptus camaldulensis
• Garcinia cowa
• Garcinia mangostana
• Garcinia xipshuanbannaensis
• Ligularia vellerea
• Lonicera hypoleuca
• Nicotiana sylvestris
• Serpocaulon triseriale

Cross-Links

• PubChem: 6478778
• NPASS: NPC227337
• ChEMBL: CHEMBL481310
• LOTUS: LTS0064756
• wikiData: Q104399228