GD123792

Name:

2,4,5-tris(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 2-{[3,3,4,16,17,18,21,22,36,37-decahydroxy-5,8,13,26,34-pentaoxo-31-(3,4,5-trihydroxybenzoyloxy)-9,12,27,30,33,40-hexaoxaoctacyclo[33.3.1.1⁴,³⁸.0²,⁷.0¹⁰,²⁹.0¹¹,³².0¹⁴,¹⁹.0²⁰,²⁵]tetraconta-1(38),6,14,16,18,20(25),21,23,35(39),36-decaen-23-yl]oxy}-3,4,5-trihydroxybenzoate

Formula:

C82H58O53

Smiles:

O=C1OC2C3COC(=O)c4cc(Oc5c(C(=O)OC6C(OC(=O)c7cc(O)c(O)c(O)c7)OC(COC(=O)c7cc(O)c(O)c(O)c7)C(OC(=O)c7cc(O)c(O)c(O)c7)C6OC(=O)c6cc(O)c(O)c(O)c6)cc(O)c(O)c5O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC2C(OC(=O)c2cc4c(c(O)c2O)OC2(O)C(=O)C=C1C4C2(O)O)C(OC(=O)c1cc(O)c(O)c(O)c1)O3

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=C1OC2C3COC(=O)c4cc(Oc5c(C(=O)O)cc(O)c(O)c5O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC2C(OC(=O)c2cc4c(c(O)c2O)OC2(O)C(=O)C=C1C4C2(O)O)C(OC(=O)c1cc(O)c(O)c(O)c1)O3

Sugarmoiety:

OCC1OOC(O)C(O)C1O

Other Identifiers

• CNP0149862

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

AD49977

Formula: C48H32O32

Smiles:

O=C1OC2C3COC(=O)c4cc(Oc5c(C(=O)O)cc(O)c(O)c5O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC2C(OC(=O)c2cc4c(c(O)c2O)OC2(O)C(=O)C=C1C4C2(O)O)C(OC(=O)c1cc(O)c(O)c(O)c1)O3

HBA:	32	RingCount:	10
HBD:	17	FractionCSP3:	0.19
AlogP:	-0.2	Num_rotatable_bonds:	5
MolWt:	1120.75	Num_heavy_atoms:	80
TPSA:	537.24	NumAromaticRings:	5