GD128170

Name:

2,4,5-tris(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 2-(14-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9-oxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-12-yl}-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-16-oxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl)-3,4,5-trihydroxybenzoate

Formula:

C77H58O45

Smiles:

O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2C2c3c(O)c(O)c(O)c4c3C(=O)OC2C(C2CC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OCC2O)CC(=O)c2cc(O)c(O)c(O)c2-4)C(OC(=O)c2cc(O)c(O)c(O)c2)C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1

Aglycone:

COC(=O)c1cc(O)c(O)c(O)c1.O=C(O)c1cc(O)c(O)c(O)c1.O=C(O)c1cc(O)c(O)c(O)c1.O=C(O)c1cc(O)c(O)c(O)c1.O=C1CC(C2CC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)OC2C4c2c(C(=O)O)cc(O)c(O)c2O)C(O)COC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O

Sugarmoiety:

OC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0105100

AD00121

Formula: C8H8O5

Smiles:

COC(=O)c1cc(O)c(O)c(O)c1

HBA:	5	RingCount:	1
HBD:	3	FractionCSP3:	0.12
AlogP:	0.59	Num_rotatable_bonds:	1
MolWt:	184.15	Num_heavy_atoms:	13
TPSA:	86.99	NumAromaticRings:	1

AD00518

Formula: C7H6O5

Smiles:

O=C(O)c1cc(O)c(O)c(O)c1

HBA:	5	RingCount:	1
HBD:	4	FractionCSP3:	0.0
AlogP:	0.5	Num_rotatable_bonds:	1
MolWt:	170.12	Num_heavy_atoms:	12
TPSA:	97.99	NumAromaticRings:	1

AD51922

Formula: C43H32O24

Smiles:

O=C1CC(C2CC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)OC2C4c2c(C(=O)O)cc(O)c(O)c2O)C(O)COC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O

HBA:	24	RingCount:	8
HBD:	17	FractionCSP3:	0.19
AlogP:	2.6	Num_rotatable_bonds:	3
MolWt:	932.71	Num_heavy_atoms:	67
TPSA:	447.72	NumAromaticRings:	5