Glycoside
...
GD121264

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

Formula:
C55H66O15N6

Smiles:
N=C(N)NCCC1CCC(C2=CC3(C(=O)O)C(c4cc(O)c(OC5(O)OC(CO)C(O)C(O)C5O)cc4N3C(=O)C=Cc3ccc(O)c(Cc4cnc[nH]4)c3)C2C23c4c(O)cccc4CCC2CCCC3CO)CC1O

Aglycone:
N=C(N)NCCC1CCC(C2=CC3(C(=O)O)C(c4cc(O)c(O)cc4N3C(=O)C=Cc3ccc(O)c(Cc4cnc[nH]4)c3)C2C23c4c(O)cccc4CCC2CCCC3CO)CC1O

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

Other Identifiers

Properties
HBA: 21 RingCount: 10
HBD: 16 FractionCSP3: 0.49
AlogP: 2.08 Num_rotatable_bonds: 14
MolWt: 1051.16 Num_heavy_atoms: 76
TPSA: 368.95 NumAromaticRings: 4

Unique Aglycone
AD48800
Formula: C49H56O9N6

Smiles:
N=C(N)NCCC1CCC(C2=CC3(C(=O)O)C(c4cc(O)c(O)cc4N3C(=O)C=Cc3ccc(O)c(Cc4cnc[nH]4)c3)C2C23c4c(O)cccc4CCC2CCCC3CO)CC1O
HBA: 15 RingCount: 9
HBD: 12 FractionCSP3: 0.43
AlogP: 5.29 Num_rotatable_bonds: 11
MolWt: 873.02 Num_heavy_atoms: 64
TPSA: 269.57 NumAromaticRings: 4

Sugarmoiety
SD00999

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