Glycoside
GD140269
Name:
12-({2-[4-amino-1-(1H-imidazol-4-yl)butyl]-5-oxopyrrolidin-3-yl}methyl)-12a-cyclohexyl-11-hydroxy-2,9-bis(hydroxymethyl)-2,6a,6b,9-tetramethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acidFormula:
C52H82O11N4Smiles:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C6CCCCC6)C(CC6CC(O)=NC6C(CCCN)c6cnc[nH]6)C(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1Aglycone:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C6CCCCC6)C(CC6CC(O)=NC6C(CCCN)c6cnc[nH]6)C(O)C(O)C(C)(CO)C5CCC43C)C2C1Sugarmoiety:
OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 9 |
| HBD: | 11 | FractionCSP3: | 0.87 |
| AlogP: | 5.38 | Num_rotatable_bonds: | 13 |
| MolWt: | 939.25 | Num_heavy_atoms: | 67 |
| TPSA: | 264.43 | NumAromaticRings: | 1 |
Unique Aglycone
AD56562
Formula: C47H74O7N4
Smiles:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C6CCCCC6)C(CC6CC(O)=NC6C(CCCN)c6cnc[nH]6)C(O)C(O)C(C)(CO)C5CCC43C)C2C1| HBA: | 11 | RingCount: | 8 |
| HBD: | 9 | FractionCSP3: | 0.85 |
| AlogP: | 6.92 | Num_rotatable_bonds: | 11 |
| MolWt: | 807.13 | Num_heavy_atoms: | 58 |
| TPSA: | 205.51 | NumAromaticRings: | 1 |
