Garcinianin

Details

• Internal ID: 1e8bda8c-bf70-43b1-810f-945cbef5edf7
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
• IUPAC Name: 8-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
• SMILES (Canonical): C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=C(C5=O)O)C6=CC=C(C=C6)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1[C@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=C(C5=O)O)C6=CC=C(C=C6)O)O)O)O
• InChI: InChI=1S/C30H20O11/c31-14-5-1-12(2-6-14)28-24(25(37)21-17(34)9-16(33)10-20(21)40-28)22-18(35)11-19(36)23-26(38)27(39)29(41-30(22)23)13-3-7-15(32)8-4-13/h1-11,24,28,31-36,39H/t24-,28+/m1/s1
• InChI Key: ZQUOQMBQCOHMKD-YWEHKCAJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₀O₁₁
• Molecular Weight: 556.50 g/mol
• Exact Mass: 556.10056145 g/mol
• Topological Polar Surface Area (TPSA): 194.00 Ų
• XlogP: 4.70

Synonyms

• CHEMBL445516

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	99.46%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.18%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.07%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.29%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.02%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.61%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	91.61%	91.49%
CHEMBL2581	P07339	Cathepsin D	91.18%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.66%	95.56%
CHEMBL3194	P02766	Transthyretin	89.17%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	86.29%	94.73%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	86.14%	85.11%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.61%	95.78%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.65%	97.09%
CHEMBL1929	P47989	Xanthine dehydrogenase	83.28%	96.12%
CHEMBL4530	P00488	Coagulation factor XIII	83.19%	96.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	82.82%	95.64%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.30%	86.33%

Plants that contains it

• Calophyllum pauciflorum
• Garcinia kola

Cross-Links

• PubChem: 44575314
• LOTUS: LTS0182461
• wikiData: Q105381762