Glycoside
...
GD120114

Name:
2-[4-(2-{[amino(benzylamino)methylidene]amino}ethyl)-3-hydroxycyclohexyl]-7,8-dihydroxy-4-(3-{4-hydroxy-3-[(4-{2-[(1H-pyrrol-2-yl)amino]ethyl}-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:
C68H80O16N8

Smiles:
N=C(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(Cc4[nH]cnc4CCNc4ccc[nH]4)c3)C2C23c4c(O)cccc4CCC2CCCC3CO)CC1O)NCc1ccccc1

Aglycone:
N=C(NCCC1CCC(C2=CC3(C(=O)O)C(c4c(cc(O)c(O)c4O)N3C(=O)C=Cc3ccc(O)c(Cc4[nH]cnc4CCNc4ccc[nH]4)c3)C2C23c4c(O)cccc4CCC2CCCC3CO)CC1O)NCc1ccccc1

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

Other Identifiers

Properties
HBA: 24 RingCount: 12
HBD: 18 FractionCSP3: 0.44
AlogP: 4.6 Num_rotatable_bonds: 20
MolWt: 1265.43 Num_heavy_atoms: 92
TPSA: 403.01 NumAromaticRings: 6

Unique Aglycone
AD48215
Formula: C62H70O10N8

Smiles:
N=C(NCCC1CCC(C2=CC3(C(=O)O)C(c4c(cc(O)c(O)c4O)N3C(=O)C=Cc3ccc(O)c(Cc4[nH]cnc4CCNc4ccc[nH]4)c3)C2C23c4c(O)cccc4CCC2CCCC3CO)CC1O)NCc1ccccc1
HBA: 18 RingCount: 11
HBD: 14 FractionCSP3: 0.39
AlogP: 7.81 Num_rotatable_bonds: 17
MolWt: 1087.29 Num_heavy_atoms: 80
TPSA: 303.63 NumAromaticRings: 6

Sugarmoiety
SD00999

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