GD128644

Name:

5-[6-({[2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,21,22,23-tetrahydroxy-8,18-dioxo-3,11,12-tris(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-13-yl 3,4,5-trihydroxy-2-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl}oxy)benzoate

Formula:

C82H56O52

Smiles:

O=C(Oc1c(O)c(Oc2c(C(=O)OC3C(O)OC(CO)C(O)C3OC(=O)c3cc(O)c(O)c(O)c3)cc(O)c(O)c2O)cc2c1-c1c(cc(O)c(O)c1O)C(=O)OCC1OC(OC(=O)c3cc(O)c(O)c(O)c3Oc3cc4c(=O)oc5c(O)c(O)cc6c(=O)oc(c3O)c4c56)C(OC(=O)c3cc(O)c(O)c(O)c3)C(OC(=O)c3cc(O)c(O)c(O)c3)C1OC2=O)c1cc(O)c(O)c(O)c1

Aglycone:

O=C(O)c1cc(O)c(O)c(O)c1.O=C(Oc1c(O)c(Oc2c(C(=O)O)cc(O)c(O)c2O)cc2c1-c1c(cc(O)c(O)c1O)C(=O)OCC1OC(OC(=O)c3cc(O)c(O)c(O)c3Oc3cc4c(=O)oc5c(O)c(O)cc6c(=O)oc(c3O)c4c56)C(OC(=O)c3cc(O)c(O)c(O)c3)C(OC(=O)c3cc(O)c(O)c(O)c3)C1OC2=O)c1cc(O)c(O)c(O)c1

Sugarmoiety:

OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0308739

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

AD52111

Formula: C69H42O43

Smiles:

O=C(Oc1c(O)c(Oc2c(C(=O)O)cc(O)c(O)c2O)cc2c1-c1c(cc(O)c(O)c1O)C(=O)OCC1OC(OC(=O)c3cc(O)c(O)c(O)c3Oc3cc4c(=O)oc5c(O)c(O)cc6c(=O)oc(c3O)c4c56)C(OC(=O)c3cc(O)c(O)c(O)c3)C(OC(=O)c3cc(O)c(O)c(O)c3)C1OC2=O)c1cc(O)c(O)c(O)c1

HBA:	43	RingCount:	13
HBD:	23	FractionCSP3:	0.09
AlogP:	4.91	Num_rotatable_bonds:	13
MolWt:	1559.05	Num_heavy_atoms:	112
TPSA:	728.27	NumAromaticRings:	11