Glycoside
...
GD145055

Name:
4-[(4-{[2-(2-aminopiperidin-1-ium-4-yl)spiro[4.4]nonan-2-yl]methyl}-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-hydroxy-7-{[3-(hydroxymethyl)cyclohexyl]methyl}-9,10-dioxo-1,2,3,4,4a,8a,9,9a,10,10a-decahydroanthracen-1-yl

Formula:
C43H48O10N2

Smiles:
Nc1cc(C2(CC3(O)C(O)C(CO)OC(Oc4cccc5c4C(=O)C4C(O)=CC(Cc6cccc(CO)c6)=CC4C5=[O+])C3O)CCC3(CCCC3)C2)ccn1

Aglycone:
CC1(c2ccnc(N)c2)CCC2(CCCC2)C1.O=C1c2c(O)cccc2C(=[OH+])C2C=C(Cc3cccc(CO)c3)C=C(O)C12

Sugarmoiety:
OCC1OC(O)C(O)C(O)(O)C1O

Other Identifiers

Properties
HBA: 12 RingCount: 8
HBD: 8 FractionCSP3: 0.47
AlogP: 4.01 Num_rotatable_bonds: 9
MolWt: 752.86 Num_heavy_atoms: 55
TPSA: 215.72 NumAromaticRings: 3

Unique Aglycone
AD46914
Formula: C22H19O5

Smiles:
O=C1c2c(O)cccc2C(=[OH+])C2C=C(Cc3cccc(CO)c3)C=C(O)C12
HBA: 5 RingCount: 4
HBD: 4 FractionCSP3: 0.18
AlogP: 2.83 Num_rotatable_bonds: 3
MolWt: 363.39 Num_heavy_atoms: 27
TPSA: 99.16 NumAromaticRings: 2
AD55989
Formula: C15H22N2

Smiles:
CC1(c2ccnc(N)c2)CCC2(CCCC2)C1
HBA: 2 RingCount: 3
HBD: 2 FractionCSP3: 0.67
AlogP: 3.67 Num_rotatable_bonds: 1
MolWt: 230.35 Num_heavy_atoms: 17
TPSA: 38.91 NumAromaticRings: 1

Sugarmoiety
SD04501

OCC1OC(O)C(O)C(O)(O)C1O