Glycoside
...
GD141519

Name:
2-[4-(2-{[amino(benzylamino)methylidene]amino}ethyl)-3-hydroxycyclohexyl]-7,8-dihydroxy-4-[3-(4-hydroxy-3-{[4-(3-oxopropyl)-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:
C65H76O17N6

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]cnc4CCC=O)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]cnc4CCC=O)c3)C2C23c4c(O)cccc4CCC2CCCC3CO)CC1O)NCc1ccccc1

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

Other Identifiers

Properties
HBA: 23 RingCount: 11
HBD: 16 FractionCSP3: 0.46
AlogP: 3.75 Num_rotatable_bonds: 19
MolWt: 1213.35 Num_heavy_atoms: 88
TPSA: 392.26 NumAromaticRings: 5

Unique Aglycone
AD57002
Formula: C59H66O11N6

Smiles:
N=C(NCCC1CCC(C2=CC3(C(=O)O)C(c4c(cc(O)c(O)c4O)N3C(=O)C=Cc3ccc(O)c(Cc4[nH]cnc4CCC=O)c3)C2C23c4c(O)cccc4CCC2CCCC3CO)CC1O)NCc1ccccc1
HBA: 17 RingCount: 10
HBD: 12 FractionCSP3: 0.41
AlogP: 6.96 Num_rotatable_bonds: 16
MolWt: 1035.21 Num_heavy_atoms: 76
TPSA: 292.88 NumAromaticRings: 5

Sugarmoiety
SD00999

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