GD122678

Name:

2,4,5-tris(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 2-{[31-(1,1-dihydroxy-2-oxobut-3-en-1-yl)-14,15,18,19,20,31,34,35-octahydroxy-2,10,23,28-tetraoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³³,³⁷]heptatriaconta-1(36),11(16),12,14,17,19,21,33(37),34-nonaen-13-yl]oxy}-3,4,5-trihydroxybenzoate

Formula:

C83H62O53

Smiles:

C=CC(=O)C(O)(O)C1(O)Oc2c(O)c(O)cc3c2C1CC(=O)OC1C2COC(=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)OC1C(OC3=O)C(OC(=O)c1cc(O)c(O)c(O)c1)O2

Aglycone:

C=CC(=O)C(O)(O)C1(O)Oc2c(O)c(O)cc3c2C1CC(=O)OC1C2COC(=O)c4cc(Oc5c(C(=O)O)cc(O)c(O)c5O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC1C(OC3=O)C(OC(=O)c1cc(O)c(O)c(O)c1)O2.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

Sugarmoiety:

OCC1OOC(O)C(O)C1O

Other Identifiers

• CNP0321310

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

AD49459

Formula: C49H36O32

Smiles:

C=CC(=O)C(O)(O)C1(O)Oc2c(O)c(O)cc3c2C1CC(=O)OC1C2COC(=O)c4cc(Oc5c(C(=O)O)cc(O)c(O)c5O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC1C(OC3=O)C(OC(=O)c1cc(O)c(O)c(O)c1)O2

HBA:	32	RingCount:	9
HBD:	17	FractionCSP3:	0.2
AlogP:	0.44	Num_rotatable_bonds:	8
MolWt:	1136.8	Num_heavy_atoms:	81
TPSA:	537.24	NumAromaticRings:	5