Glycoside
...
GD029640

Name:
None

Formula:
C44H45O12N3

Smiles:
O=C(CCc1ccccc1)NNC(=O)[C@H](OCC=Cc1ccc2c(c1)OCO2)[C@H](O)[C@H](O)[C@H](OCC=Cc1ccc2c(c1)OCO2)C(=O)N[C@@H]1c2ccccc2C[C@H]1O

Aglycone:
CC=Cc1ccc2c(c1)OCO2.CC=Cc1ccc2c(c1)OCO2.NC1c2ccccc2CC1O.NNC(=O)CCc1ccccc1

Sugarmoiety:
O=C(O)C(OO)C(O)C(O)C(OO)C(=O)O

Other Identifiers

Properties
HBA: 15 RingCount: 7
HBD: 6 FractionCSP3: 0.3
AlogP: 2.92 Num_rotatable_bonds: 17
MolWt: 807.85 Num_heavy_atoms: 59
TPSA: 203.37 NumAromaticRings: 4

Unique Aglycone
AD00740
Formula: C9H11ON

Smiles:
NC1c2ccccc2CC1O
HBA: 2 RingCount: 2
HBD: 3 FractionCSP3: 0.33
AlogP: 0.6 Num_rotatable_bonds: 0
MolWt: 149.19 Num_heavy_atoms: 11
TPSA: 46.25 NumAromaticRings: 1
AD02357
Formula: C9H12ON2

Smiles:
NNC(=O)CCc1ccccc1
HBA: 3 RingCount: 1
HBD: 3 FractionCSP3: 0.22
AlogP: 0.61 Num_rotatable_bonds: 3
MolWt: 164.21 Num_heavy_atoms: 12
TPSA: 55.12 NumAromaticRings: 1
AD05110
Formula: C10H10O2

Smiles:
CC=Cc1ccc2c(c1)OCO2
HBA: 2 RingCount: 2
HBD: 0 FractionCSP3: 0.2
AlogP: 2.45 Num_rotatable_bonds: 1
MolWt: 162.19 Num_heavy_atoms: 12
TPSA: 18.46 NumAromaticRings: 1

Sugarmoiety
SD00176

O=C(O)C(OO)C(O)C(O)C(OO)C(=O)O