Glycoside
...
GD140154

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

Formula:
C54H66O17N6

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)cccc3CCC1CCC(CO)C2CO

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)cccc3CCC1CCC(CO)C2CO

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

Other Identifiers

Properties
HBA: 23 RingCount: 9
HBD: 18 FractionCSP3: 0.48
AlogP: 0.76 Num_rotatable_bonds: 18
MolWt: 1071.15 Num_heavy_atoms: 77
TPSA: 409.41 NumAromaticRings: 4

Unique Aglycone
AD56506
Formula: C48H56O11N6

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)cccc3CCC1CCC(CO)C2CO
HBA: 17 RingCount: 8
HBD: 14 FractionCSP3: 0.42
AlogP: 3.97 Num_rotatable_bonds: 15
MolWt: 893.01 Num_heavy_atoms: 65
TPSA: 310.03 NumAromaticRings: 4

Sugarmoiety
SD00999

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