Glycoside
GD139011
Name:
5-{6-[(acetyloxy)methyl]-5-{[2-({[(2-carboxy-2-acetamidoethyl)sulfanyl]methanethioyl}amino)but-2-enoyl]oxy}-3-hydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylpropanoyl)oxy]ethyl}oxan-2-yl)oxy]oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acidFormula:
C38H53O20N3S2Smiles:
CC=C(N=C(S)SCC(N=C(C)O)C(=O)O)C(=O)OC1C(COC(C)=O)OC(C2(O)CC(=O)C(N)=C(C(=O)O)C2=O)C(O)C1OC1CC(OC)C(O)(C(C)OC(=O)C(C)C)C(C)O1Aglycone:
CC=C(N=C(S)SCC(N=C(C)O)C(=O)O)C(=O)O.CCOC(=O)C(C)C.COC(C)=O.NC1=C(C(=O)O)C(=O)C(O)CC1=OSugarmoiety:
COC1CC(OC2C(O)C(O)OC(O)C2O)OC(C)C1(O)OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 3 |
| HBD: | 8 | FractionCSP3: | 0.66 |
| AlogP: | -0.63 | Num_rotatable_bonds: | 17 |
| MolWt: | 935.98 | Num_heavy_atoms: | 63 |
| TPSA: | 356.22 | NumAromaticRings: | 0 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD03772
Formula: C7H7O5N
Smiles:
NC1=C(C(=O)O)C(=O)C(O)CC1=O| HBA: | 6 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 0.29 |
| AlogP: | -1.81 | Num_rotatable_bonds: | 1 |
| MolWt: | 185.13 | Num_heavy_atoms: | 13 |
| TPSA: | 117.69 | NumAromaticRings: | 0 |
AD05931
Formula: C6H12O2
Smiles:
CCOC(=O)C(C)C| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.83 |
| AlogP: | 1.21 | Num_rotatable_bonds: | 2 |
| MolWt: | 116.16 | Num_heavy_atoms: | 8 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD48597
Formula: C10H14O5N2S2
Smiles:
CC=C(N=C(S)SCC(N=C(C)O)C(=O)O)C(=O)O| HBA: | 7 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.4 |
| AlogP: | 1.42 | Num_rotatable_bonds: | 6 |
| MolWt: | 306.37 | Num_heavy_atoms: | 19 |
| TPSA: | 119.55 | NumAromaticRings: | 0 |
