Glycoside
GD142965
Name:
10-amino-8-[(5-{[(5-{4-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-3-iodo-5,6-dimethoxy-2-methylbenzoylsulfanyl}-4-hydroxy-6-methyloxan-2-yl)oxy]amino}-3-{[5-(ethylamino)-4-methoxyoxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl)oxy]-1-hydroxy-13-{2-[(methylsulfanyl)disulfanyl]ethylidene}bicyclo[7.3.1]trideca-4,9-dien-2,6-diyn-11-oneFormula:
C53H72O19N3S4ISmiles:
CCNC1COC(OC2C(OC3C#CC=CC#CC4(O)CC(=O)C(N)=C3C4=CCSSSC)OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(OC)c4OC)C(C)O3)C2O)CC1OCAglycone:
CCNC1COC(O)CC1OC.COc1c(O)c(I)c(C)c(C(=O)SC2C(O)CC(ON)OC2C)c1OC.CSSSCC=C1C2=C(N)C(=O)CC1(O)C#CC=CC#CC2OSugarmoiety:
CC1OC(O)C(O)C(O)C1O.COC1C(O)C(C)OC(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 7 |
| HBD: | 9 | FractionCSP3: | 0.66 |
| AlogP: | 2.8 | Num_rotatable_bonds: | 21 |
| MolWt: | 1310.33 | Num_heavy_atoms: | 80 |
| TPSA: | 296.13 | NumAromaticRings: | 1 |
Unique Aglycone
AD01087
Formula: C8H17O3N
Smiles:
CCNC1COC(O)CC1OC| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | -0.28 | Num_rotatable_bonds: | 3 |
| MolWt: | 175.23 | Num_heavy_atoms: | 12 |
| TPSA: | 50.72 | NumAromaticRings: | 0 |
AD01089
Formula: C16H22O7NSI
Smiles:
COc1c(O)c(I)c(C)c(C(=O)SC2C(O)CC(ON)OC2C)c1OC| HBA: | 8 | RingCount: | 2 |
| HBD: | 4 | FractionCSP3: | 0.56 |
| AlogP: | 1.95 | Num_rotatable_bonds: | 5 |
| MolWt: | 499.32 | Num_heavy_atoms: | 26 |
| TPSA: | 120.47 | NumAromaticRings: | 1 |
AD57520
Formula: C16H15O3NS3
Smiles:
CSSSCC=C1C2=C(N)C(=O)CC1(O)C#CC=CC#CC2O| HBA: | 4 | RingCount: | 2 |
| HBD: | 4 | FractionCSP3: | 0.31 |
| AlogP: | 1.43 | Num_rotatable_bonds: | 4 |
| MolWt: | 365.5 | Num_heavy_atoms: | 23 |
| TPSA: | 83.55 | NumAromaticRings: | 0 |
