Glycoside
...
GD145407

Name:
2-{6-[(diaminomethylidene)amino]-3-hydroxyhexyl}-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:
C53H64O16N6

Smiles:
N=C(N)NCCCC(O)CCC1=CC2(C(=O)O)C(c3c(cc(OC4(O)OC(CO)C(O)C(O)C4O)c(O)c3O)N2C(=O)C=Cc2ccc(O)c(Cc3cnc[nH]3)c2)C1C12c3c(O)cccc3CCC1CCCC2CO

Aglycone:
N=C(N)NCCCC(O)CCC1=CC2(C(=O)O)C(c3c(cc(O)c(O)c3O)N2C(=O)C=Cc2ccc(O)c(Cc3cnc[nH]3)c2)C1C12c3c(O)cccc3CCC1CCCC2CO

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

Other Identifiers

Properties
HBA: 22 RingCount: 9
HBD: 17 FractionCSP3: 0.47
AlogP: 1.54 Num_rotatable_bonds: 17
MolWt: 1041.12 Num_heavy_atoms: 75
TPSA: 389.18 NumAromaticRings: 4

Unique Aglycone
AD58369
Formula: C47H54O10N6

Smiles:
N=C(N)NCCCC(O)CCC1=CC2(C(=O)O)C(c3c(cc(O)c(O)c3O)N2C(=O)C=Cc2ccc(O)c(Cc3cnc[nH]3)c2)C1C12c3c(O)cccc3CCC1CCCC2CO
HBA: 16 RingCount: 8
HBD: 13 FractionCSP3: 0.4
AlogP: 4.75 Num_rotatable_bonds: 14
MolWt: 862.98 Num_heavy_atoms: 63
TPSA: 289.8 NumAromaticRings: 4

Sugarmoiety
SD00999

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