Glycoside
GD141484
Name:
2-carbamoyl-7-({6-carboxylato-4-formyl-3,4,5-trihydroxy-3-[({3-methyl-2-[(2H-pyrrol-2-ylium-4-yl)methyl]butyl}azaniumyl)(oxido)methyl]oxan-2-yl}oxy)-4-hydroxy-3-(4-hydroxycyclohexyl)-decahydro-1-benzopyran-1-ium-8-ylFormula:
C34H37O13N3Smiles:
CC(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)C1(O)C=O)Cc1cc[n-]c1Aglycone:
CC(C)C(CNCO)Cc1cc[n-]c1.NC(=O)c1[oH+]c2cc(=[OH+])ccc-2c(O)c1-c1ccc(O)cc1Sugarmoiety:
O=CC1(O)C(O)C(C(=O)O)OC(O)C1(O)OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 5 |
| HBD: | 10 | FractionCSP3: | 0.35 |
| AlogP: | 0.22 | Num_rotatable_bonds: | 12 |
| MolWt: | 695.68 | Num_heavy_atoms: | 50 |
| TPSA: | 277.97 | NumAromaticRings: | 2 |
Unique Aglycone
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 |
AD56993
Formula: C11H19ON2
Smiles:
CC(C)C(CNCO)Cc1cc[n-]c1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.64 |
| AlogP: | 1.0 | Num_rotatable_bonds: | 6 |
| MolWt: | 195.29 | Num_heavy_atoms: | 14 |
| TPSA: | 46.36 | NumAromaticRings: | 1 |
