Glycoside
...
GD141801

Name:
2-(4-{2-[(diaminomethylidene)amino]ethyl}-3-hydroxycyclohexyl)-7,8-dihydroxy-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:
C55H66O16N6

Smiles:
N=C(N)NCCC1CCC(C2=CC3(C(=O)O)C(c4c(cc(OC5(O)OC(CO)C(O)C(O)C5O)c(O)c4O)N3C(=O)C=Cc3ccc(O)c(Cc4cnc[nH]4)c3)C2C23c4c(O)cccc4CCC2CCCC3CO)CC1O

Aglycone:
N=C(N)NCCC1CCC(C2=CC3(C(=O)O)C(c4c(cc(O)c(O)c4O)N3C(=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: 22 RingCount: 10
HBD: 17 FractionCSP3: 0.49
AlogP: 1.79 Num_rotatable_bonds: 14
MolWt: 1067.16 Num_heavy_atoms: 77
TPSA: 389.18 NumAromaticRings: 4

Unique Aglycone
AD57096
Formula: C49H56O10N6

Smiles:
N=C(N)NCCC1CCC(C2=CC3(C(=O)O)C(c4c(cc(O)c(O)c4O)N3C(=O)C=Cc3ccc(O)c(Cc4cnc[nH]4)c3)C2C23c4c(O)cccc4CCC2CCCC3CO)CC1O
HBA: 16 RingCount: 9
HBD: 13 FractionCSP3: 0.43
AlogP: 4.99 Num_rotatable_bonds: 11
MolWt: 889.02 Num_heavy_atoms: 65
TPSA: 289.8 NumAromaticRings: 4

Sugarmoiety
SD00999

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