Glycoside
...
GD137641

Name:
2-{6-[(diaminomethylidene)amino]-3-hydroxyhexyl}-4-(3-{3-[(4-ethyl-1H-imidazol-5-yl)methyl]-4-hydroxyphenyl}prop-2-enoyl)-7,8-dihydroxy-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:
C55H68O16N6

Smiles:
CCc1nc[nH]c1Cc1cc(C=CC(=O)N2c3cc(OC4(O)OC(CO)C(O)C(O)C4O)c(O)c(O)c3C3C(C45c6c(O)cccc6CCC4CCCC5CO)C(CCC(O)CCCNC(=N)N)=CC32C(=O)O)ccc1O

Aglycone:
CCc1nc[nH]c1Cc1cc(C=CC(=O)N2c3cc(O)c(O)c(O)c3C3C(C45c6c(O)cccc6CCC4CCCC5CO)C(CCC(O)CCCNC(=N)N)=CC32C(=O)O)ccc1O

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

Other Identifiers

Properties
HBA: 22 RingCount: 9
HBD: 17 FractionCSP3: 0.49
AlogP: 2.1 Num_rotatable_bonds: 18
MolWt: 1069.17 Num_heavy_atoms: 77
TPSA: 389.18 NumAromaticRings: 4

Unique Aglycone
AD55595
Formula: C49H58O10N6

Smiles:
CCc1nc[nH]c1Cc1cc(C=CC(=O)N2c3cc(O)c(O)c(O)c3C3C(C45c6c(O)cccc6CCC4CCCC5CO)C(CCC(O)CCCNC(=N)N)=CC32C(=O)O)ccc1O
HBA: 16 RingCount: 8
HBD: 13 FractionCSP3: 0.43
AlogP: 5.31 Num_rotatable_bonds: 15
MolWt: 891.03 Num_heavy_atoms: 65
TPSA: 289.8 NumAromaticRings: 4

Sugarmoiety
SD00999

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