Glycoside
GD145544
Name:
2-carbamoyl-7-({6-carboxylato-3-[({6-cyclohexyl-3-methyl-2-[(2H-pyrrol-2-ylium-4-yl)methyl]hex-5-en-1-yl}azaniumyl)methyl]-4-formyl-3,4,5-trihydroxyoxan-2-yl}oxy)-4-hydroxy-3-(4-hydroxycyclohexyl)-decahydro-1-benzopyran-1-ium-8-ylFormula:
C42H43O12N3Smiles:
CC(CC=Cc1ccccc1)C(CNCC1(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)CC1=C[N]C=C1Aglycone:
CNCC(Cc1cc[nH]c1)C(C)CC=Cc1ccccc1.N=C(O)c1[oH+]c2cc(=[OH+])ccc-2c(O)c1-c1ccc(O)cc1Sugarmoiety:
CC(=O)OC1C(O)OC(CO)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 6 |
| HBD: | 9 | FractionCSP3: | 0.29 |
| AlogP: | 2.2 | Num_rotatable_bonds: | 15 |
| MolWt: | 781.82 | Num_heavy_atoms: | 57 |
| TPSA: | 261.89 | NumAromaticRings: | 2 |
Unique Aglycone
AD48400
Formula: C16H13O5N
Smiles:
N=C(O)c1[oH+]c2cc(=[OH+])ccc-2c(O)c1-c1ccc(O)cc1| HBA: | 6 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.0 |
| AlogP: | 2.46 | Num_rotatable_bonds: | 2 |
| MolWt: | 299.28 | Num_heavy_atoms: | 22 |
| TPSA: | 118.74 | NumAromaticRings: | 1 |
AD51160
Formula: C19H26N2
Smiles:
CNCC(Cc1cc[nH]c1)C(C)CC=Cc1ccccc1| HBA: | 2 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.37 |
| AlogP: | 4.13 | Num_rotatable_bonds: | 8 |
| MolWt: | 282.43 | Num_heavy_atoms: | 21 |
| TPSA: | 27.82 | NumAromaticRings: | 2 |
