GD114767

Name:

3,4,5,22,23-pentahydroxy-8,18-dioxo-21-[2,3,4-trihydroxy-6-({[4,5,6-tris(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}carbonyl)phenoxy]-12-(3,4,5-trihydroxybenzoyloxy)-11-(3,4,5-trihydroxyphenoxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-13-yl 2-({7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26,28,30,32,34,36-dodecaen-28-yl}oxy)-3,4,5-trihydroxybenzoate

Formula:

C115H82O73

Smiles:

O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2)C1OC(=O)c1cc(O)c(O)c(O)c1Oc1cc2c(c(O)c1O)-c1c(cc(O)c(O)c1O)C(=O)OC1C(COC2=O)OC(OC(=O)c2cc(O)c(O)c(O)c2Oc2cc3c(c(O)c2O)-c2c(cc(O)c(O)c2O)C(=O)OC2C(COC3=O)OC(O)C3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC32)C(OC(=O)c2cc(O)c(O)c(O)c2)C1Oc1cc(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=C(OC1C(OC(=O)c2cc(O)c(O)c(O)c2Oc2cc3c(c(O)c2O)-c2c(cc(O)c(O)c2O)C(=O)OC2C(COC3=O)OC(O)C3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC32)OC2COC(=O)c3cc(Oc4c(C(=O)O)cc(O)c(O)c4O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC2C1Oc1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1

Sugarmoiety:

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

Other Identifiers

• CNP0075232

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

AD45271

Formula: C81H56O52

Smiles:

O=C(OC1C(OC(=O)c2cc(O)c(O)c(O)c2Oc2cc3c(c(O)c2O)-c2c(cc(O)c(O)c2O)C(=O)OC2C(COC3=O)OC(O)C3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC32)OC2COC(=O)c3cc(Oc4c(C(=O)O)cc(O)c(O)c4O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC2C1Oc1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1

HBA:	52	RingCount:	15
HBD:	30	FractionCSP3:	0.15
AlogP:	3.86	Num_rotatable_bonds:	11
MolWt:	1861.29	Num_heavy_atoms:	133
TPSA:	880.52	NumAromaticRings:	10