Glycoside
...
GD141977

Name:
8-{4-[(diaminomethylidene)amino]-1-hydroxybutyl}-2-hydroxy-5-(3-{4-hydroxy-3-[(1H-imidazol-5-yl)methyl]phenyl}prop-2-enoyl)-10a-[5-hydroxy-4-(hydroxymethyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-4a-yl]-3-{[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5H,5aH,7H,8H,10aH,10bH-indeno[2,1-b]indole-5a-carboxylic acid

Formula:
C55H64O15N6

Smiles:
N=C(N)NCCCC(O)C1C=CC2(C34c5c(O)cccc5CCC3CCCC4CO)C(=CC3(C(=O)O)C2c2cc(O)c(OC4(O)OC(CO)C(O)C(O)C4O)cc2N3C(=O)C=Cc2ccc(O)c(Cc3cnc[nH]3)c2)C1

Aglycone:
N=C(N)NCCCC(O)C1C=CC2(C34c5c(O)cccc5CCC3CCCC4CO)C(=CC3(C(=O)O)C2c2cc(O)c(O)cc2N3C(=O)C=Cc2ccc(O)c(Cc3cnc[nH]3)c2)C1

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

Other Identifiers

Properties
HBA: 21 RingCount: 10
HBD: 16 FractionCSP3: 0.45
AlogP: 2.0 Num_rotatable_bonds: 15
MolWt: 1049.14 Num_heavy_atoms: 76
TPSA: 368.95 NumAromaticRings: 4

Unique Aglycone
AD57158
Formula: C49H54O9N6

Smiles:
N=C(N)NCCCC(O)C1C=CC2(C34c5c(O)cccc5CCC3CCCC4CO)C(=CC3(C(=O)O)C2c2cc(O)c(O)cc2N3C(=O)C=Cc2ccc(O)c(Cc3cnc[nH]3)c2)C1
HBA: 15 RingCount: 9
HBD: 12 FractionCSP3: 0.39
AlogP: 5.21 Num_rotatable_bonds: 12
MolWt: 871.0 Num_heavy_atoms: 64
TPSA: 269.57 NumAromaticRings: 4

Sugarmoiety
SD00999

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