Glycoside
GD116018
Name:
2-carbamoyl-7-{[6-carboxylato-3,4,5-trihydroxy-3-({[3-methyl-5-(methylazaniumyl)-2-[(2H-pyrrol-2-ylium-4-yl)methyl]pentyl]azaniumyl}(oxido)methyl)oxan-2-yl]oxy}-4-hydroxy-3-(4-hydroxycyclohexyl)-decahydro-1-benzopyran-1-ium-8-ylFormula:
C35H42O12N4Smiles:
CNCCC(C)C(CNC([O])C1(O)C([O+]=c2ccc3c(O)c(-c4ccc(O)cc4)c(C(N)=O)[oH+]c-3c2)OC(C(=O)O)C(O)C1O)Cc1cc[n-]c1Aglycone:
CNCCC(C)C(CNCO)Cc1cc[n-]c1.NC(=O)c1[oH+]c2cc(=[OH+])ccc-2c(O)c1-c1ccc(O)cc1Sugarmoiety:
O=C(O)C1OC(O)C(O)(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 5 |
| HBD: | 11 | FractionCSP3: | 0.4 |
| AlogP: | 0.24 | Num_rotatable_bonds: | 14 |
| MolWt: | 710.74 | Num_heavy_atoms: | 51 |
| TPSA: | 272.93 | NumAromaticRings: | 2 |
Unique Aglycone
AD46000
Formula: C13H24ON3
Smiles:
CNCCC(C)C(CNCO)Cc1cc[n-]c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.69 |
| AlogP: | 0.59 | Num_rotatable_bonds: | 9 |
| MolWt: | 238.35 | Num_heavy_atoms: | 17 |
| TPSA: | 58.39 | NumAromaticRings: | 1 |
AD46001
Formula: C16H13O5N
Smiles:
NC(=O)c1[oH+]c2cc(=[OH+])ccc-2c(O)c1-c1ccc(O)cc1| HBA: | 6 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.0 |
| AlogP: | 1.68 | Num_rotatable_bonds: | 2 |
| MolWt: | 299.28 | Num_heavy_atoms: | 22 |
| TPSA: | 117.75 | NumAromaticRings: | 1 |
