Glycoside
GD121118
Name:
3-[2,2-diamino-1-(6-{14',15'-dimethoxy-2,3,3a,7a-tetrahydro-8',17'-dioxaspiro[indene-1,9'-tetracyclo[8.7.0.0²,â·.0¹¹,¹â¶]heptadecane]-2',4',6',11'(16'),12',14'-hexaen-5-oloxy}-3,4,5-trihydroxyoxan-2-yl)ethoxy]-3-oxopropanoic acidFormula:
C35H40O14N2Smiles:
COc1ccc2c(c1OC)OC1c3ccc(OC4OC(C(OC(=O)CC(=O)O)C(N)N)C(O)C(O)C4O)cc3OC3(CCC4C=C(O)C=CC43)C21Aglycone:
COc1ccc2c(c1OC)OC1c3ccc(O)cc3OC3(CCC4C=C(O)C=CC43)C21.NC(N)COC(=O)CC(=O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 7 |
| HBD: | 9 | FractionCSP3: | 0.49 |
| AlogP: | 0.91 | Num_rotatable_bonds: | 9 |
| MolWt: | 712.71 | Num_heavy_atoms: | 51 |
| TPSA: | 251.94 | NumAromaticRings: | 2 |
Unique Aglycone
AD45165
Formula: C5H10O4N2
Smiles:
NC(N)COC(=O)CC(=O)O| HBA: | 6 | RingCount: | 0 |
| HBD: | 5 | FractionCSP3: | 0.6 |
| AlogP: | -1.75 | Num_rotatable_bonds: | 4 |
| MolWt: | 162.14 | Num_heavy_atoms: | 11 |
| TPSA: | 115.64 | NumAromaticRings: | 0 |
AD48723
Formula: C25H24O6
Smiles:
COc1ccc2c(c1OC)OC1c3ccc(O)cc3OC3(CCC4C=C(O)C=CC43)C21| HBA: | 6 | RingCount: | 6 |
| HBD: | 2 | FractionCSP3: | 0.36 |
| AlogP: | 4.8 | Num_rotatable_bonds: | 2 |
| MolWt: | 420.46 | Num_heavy_atoms: | 31 |
| TPSA: | 77.38 | NumAromaticRings: | 2 |
