Benzo(h)(1)benzopyrano(5,4,3-cde)(1)benzopyran-5,12-dione, 10-((6-deoxy-2-O-(6-deoxy-3-O-methyl-alpha-D-galactopyranosyl)-beta-D-galactopyranosyl)oxy)-6-hydroxy-1-methyl-

Details

• Internal ID: 9c061458-8679-44db-af70-4ebe517296d9
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones > Naphthopyranone glycosides
• IUPAC Name: 3-[3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=CC=CC3=C2C4=C5C6=C(C=CC(=C6C(=O)O4)C)OC(=O)C5=C3O)OC7C(C(C(C(O7)C)O)OC)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2=CC=CC3=C2C4=C5C6=C(C=CC(=C6C(=O)O4)C)OC(=O)C5=C3O)OC7C(C(C(C(O7)C)O)OC)O)O)O
• InChI: InChI=1S/C32H32O14/c1-10-8-9-15-18-16(10)29(38)45-26-17-13(23(35)20(19(18)26)30(39)43-15)6-5-7-14(17)44-32-28(24(36)21(33)11(2)42-32)46-31-25(37)27(40-4)22(34)12(3)41-31/h5-9,11-12,21-22,24-25,27-28,31-37H,1-4H3
• InChI Key: PONPPNYZKHNPKZ-UHFFFAOYSA-N
• Popularity: 22 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₂O₁₄
• Molecular Weight: 640.60 g/mol
• Exact Mass: 640.17920569 g/mol
• Topological Polar Surface Area (TPSA): 200.00 Ų
• XlogP: 2.10

Synonyms

• MLS002701890
• NSC 5159
• X 465A
• SMR001565476
• NSC-5159
• U-7257
• Neuro_000004
• MLS003559964
• SCHEMBL973724
• CHEMBL357992
• DTXSID50871929
• PONPPNYZKHNPKZ-UHFFFAOYSA-N
• Benzo(h)(1)benzopyrano(5,4,3-cde)(1)benzopyran-5,12-dione, 10-((6-deoxy-2-O-(6-deoxy-3-O-methyl-.alpha.-D-galactopyranosyl)-.beta.-D-galactopyranosyl)oxy)-6-hydroxy-1-methyl-
• AKOS004902212
• 6-Hydroxy-1-methyl-5,12-dioxo-5,12-dihydrobenzo[h][1]benzopyrano[5,4,3-cde][1]benzopyran-10-yl 6-deoxy-2-O-(6-deoxy-3-O-methylhexopyranosyl)hexopyranoside
• 6-Hydroxy-1-methyl-5,12-dioxo-5,12-dihydrobenzo[h]chromeno[5,4,3-cde]chromen-10-yl 6-deoxy-2-O-(6-deoxy-3-O-methylhexopyranosyl)hexopyranoside
• 6-Hydroxy-1-methyl-5,12-dioxo-5,12-dihydrobenzo[h]chromeno[5,4,3-cde]chromen-10-yl 6-deoxy-2-O-(6-deoxy-3-O-methylhexopyranosyl)hexopyranoside #
• Benzo[h][1]benzopyrano[5,3-cde][1]benzopyran-5,12-dione, 10-[[6-deoxy-2-O-(6-deoxy-3-O-methyl-.alpha.-D-galactopyranosyl)-.beta.-D-galactopyranosyl]oxy]-6-hydroxy-1-methyl-
• WLN: T B66 K666 2AB T HVO SVOJ F1 QQ LO- BT6OTJ DQ EQ F1 CO- BT6OTJ CQ DO1 EQ F1
• WLN: T B66 K666 2AB T HVO SVOJ F1 QQ LO- BT6OTJ DQ EQ F1 CO- BT6OTJ CQ DO1 EQ F1 &QH 2

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
CHEMBL1951	P21397	Monoamine oxidase A	99.00%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.78%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.46%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.81%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.35%	94.00%
CHEMBL2581	P07339	Cathepsin D	95.55%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.96%	99.23%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.11%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.79%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	89.66%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.80%	95.89%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.90%	93.65%
CHEMBL4530	P00488	Coagulation factor XIII	83.25%	96.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.70%	96.00%

Plants that contains it

• Phaseolus lunatus

Cross-Links

• PubChem: 5351130
• LOTUS: LTS0055257
• wikiData: Q105290646