Glycoside
...
GD119425

Name:
3-({6-[2-amino-3-(methylazaniumyl)propoxy]-3,4-dihydroxy-5-{[6-(hydroxymethyl)-16-[(3-hydroxyphenyl)methyl]-9-(2-methylpropyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-2(10),3,8,13(18),14,16-hexaen-15-yl]peroxy}oxan-2-yl}methoxy)-3-oxopropanoate

Formula:
C41H50O16N2

Smiles:
CNCC(N)COC1OC(COC(=O)CC(=O)O)C(O)C(O)C1OOc1cc2c(cc1Cc1cccc(O)c1)OCC1c3cc4c(c(CC(C)C)c3OC21)OC(CO)O4

Aglycone:
CC(C)Cc1c2c(cc3c1OC1c4cc(OO)c(Cc5cccc(O)c5)cc4OCC31)OC(CO)O2.CNCC(N)CO.COC(=O)CC(=O)O

Sugarmoiety:
OC1OC(O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 18 RingCount: 7
HBD: 8 FractionCSP3: 0.51
AlogP: 1.59 Num_rotatable_bonds: 17
MolWt: 826.85 Num_heavy_atoms: 59
TPSA: 256.41 NumAromaticRings: 3

Unique Aglycone
AD04733
Formula: C4H6O4

Smiles:
COC(=O)CC(=O)O
HBA: 4 RingCount: 0
HBD: 1 FractionCSP3: 0.5
AlogP: -0.37 Num_rotatable_bonds: 2
MolWt: 118.09 Num_heavy_atoms: 8
TPSA: 63.6 NumAromaticRings: 0
AD46145
Formula: C4H12ON2

Smiles:
CNCC(N)CO
HBA: 3 RingCount: 0
HBD: 4 FractionCSP3: 1.0
AlogP: -1.47 Num_rotatable_bonds: 3
MolWt: 104.15 Num_heavy_atoms: 7
TPSA: 58.28 NumAromaticRings: 0
AD47843
Formula: C28H28O8

Smiles:
CC(C)Cc1c2c(cc3c1OC1c4cc(OO)c(Cc5cccc(O)c5)cc4OCC31)OC(CO)O2
HBA: 8 RingCount: 6
HBD: 3 FractionCSP3: 0.36
AlogP: 4.73 Num_rotatable_bonds: 6
MolWt: 492.52 Num_heavy_atoms: 36
TPSA: 106.84 NumAromaticRings: 3

Sugarmoiety
SD00017

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