Glycoside
...
GD124749

Name:
Chloro-Orienticin D

Formula:
C76H90O26N10Cl2

Smiles:
CC(C)CC(C(O)=NC1C(O)=NC(CC(=N)O)C(O)=NC2C(O)=NC3C(O)=NC(C(O)=NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(OC3CC(C)(N)C(O)C(C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(N)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O)N(C)C

Aglycone:
CC(C)CC(C(O)=NC1C(O)=NC(CC(=N)O)C(O)=NC2C(O)=NC3C(O)=NC(C(O)=NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(OC3CC(C)(N)C(O)C(C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O)N(C)C.CC1OC(O)CC(C)(N)C1O

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

Other Identifiers

Properties
HBA: 36 RingCount: 13
HBD: 22 FractionCSP3: 0.49
AlogP: 6.78 Num_rotatable_bonds: 15
MolWt: 1606.48 Num_heavy_atoms: 112
TPSA: 588.11 NumAromaticRings: 5

Unique Aglycone
AD00183
Formula: C7H15O3N

Smiles:
CC1OC(O)CC(C)(N)C1O
HBA: 4 RingCount: 1
HBD: 4 FractionCSP3: 1.0
AlogP: -0.81 Num_rotatable_bonds: 0
MolWt: 161.2 Num_heavy_atoms: 11
TPSA: 75.71 NumAromaticRings: 0
AD50415
Formula: C63H67O19N9Cl2

Smiles:
CC(C)CC(C(O)=NC1C(O)=NC(CC(=N)O)C(O)=NC2C(O)=NC3C(O)=NC(C(O)=NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(OC3CC(C)(N)C(O)C(C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O)N(C)C
HBA: 28 RingCount: 11
HBD: 17 FractionCSP3: 0.38
AlogP: 9.07 Num_rotatable_bonds: 10
MolWt: 1301.16 Num_heavy_atoms: 91
TPSA: 464.48 NumAromaticRings: 5

Sugarmoiety
SD00003

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