Glycoside
GD137291
Name:
5-{6-[(acetyloxy)methyl]-5-({4-[(2-carboxy-2-acetamidoethyl)sulfanyl]-2-({[(2-carboxy-2-acetamidoethyl)sulfanyl]methanethioyl}amino)pentanoyl}oxy)-3-hydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acidFormula:
C45H66O23N4S3Smiles:
CCC(C)C(=O)OC(C)C1(O)C(C)OC(OC2C(O)C(C3(O)CC(=O)C(N)=C(C(=O)O)C3=O)OC(COC(C)=O)C2OC(=O)C(CC(C)SCC(N=C(C)O)C(=O)O)N=C(S)SCC(N=C(C)O)C(=O)O)CC1OCAglycone:
CC(O)=NC(CSC(S)=NC(CC(C)SCC(N=C(C)O)C(=O)O)C(=O)O)C(=O)O.CCOC(=O)C(C)CC.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: | 27 | RingCount: | 3 |
| HBD: | 10 | FractionCSP3: | 0.71 |
| AlogP: | 0.16 | Num_rotatable_bonds: | 25 |
| MolWt: | 1127.23 | Num_heavy_atoms: | 75 |
| TPSA: | 426.11 | 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 |
AD03771
Formula: C7H14O2
Smiles:
CCOC(=O)C(C)CC| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.86 |
| AlogP: | 1.6 | Num_rotatable_bonds: | 3 |
| MolWt: | 130.19 | Num_heavy_atoms: | 9 |
| 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 |
AD55474
Formula: C16H25O8N3S3
Smiles:
CC(O)=NC(CSC(S)=NC(CC(C)SCC(N=C(C)O)C(=O)O)C(=O)O)C(=O)O| HBA: | 11 | RingCount: | 0 |
| HBD: | 5 | FractionCSP3: | 0.62 |
| AlogP: | 1.83 | Num_rotatable_bonds: | 13 |
| MolWt: | 483.59 | Num_heavy_atoms: | 30 |
| TPSA: | 189.44 | NumAromaticRings: | 0 |
