GD130509

Name:

4,5,6-tris(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 2-{[1,13,14,15,18,19,34,35,39,39-decahydroxy-2,5,10,23,31-pentaoxo-28-(3,4,5-trihydroxybenzoyloxy)-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.0⁴,³⁸.0⁷,²⁶.0⁸,²⁹.0¹¹,¹⁶.0¹⁷,²².0³²,³⁷]tetraconta-3,11,13,15,17(22),18,20,32,34,36-decaen-20-yl]oxy}-3,4,5-trihydroxybenzoate

Formula:

C82H58O53

Smiles:

O=C1OC2C3COC(=O)c4cc(Oc5c(C(=O)OC6C(COC(=O)c7cc(O)c(O)c(O)c7)OC(OC(=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)c2cc(O)c(O)c4c2C2C1=CC(=O)C(O)(O4)C2(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)c2cc(O)c(O)c4c2C2C1=CC(=O)C(O)(O4)C2(O)O)C(OC(=O)c1cc(O)c(O)c(O)c1)O3

Sugarmoiety:

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

Other Identifiers

• CNP0149652

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

AD45805

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)c2cc(O)c(O)c4c2C2C1=CC(=O)C(O)(O4)C2(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