Glycoside
GD142405
Name:
12-({2-[4-amino-4-hydroxy-1-(1H-imidazol-4-yl)butyl]-5-oxopyrrolidin-3-yl}methyl)-11-hydroxy-2,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-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:
C47H74O12N4Smiles:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(CC6CC(O)=NC6C(CCC(N)O)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(C)C(CC6CC(O)=NC6C(CCC(N)O)c6cnc[nH]6)C(O)C(O)C(C)(CO)C5CCC43C)C2C1Sugarmoiety:
OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 8 |
| HBD: | 12 | FractionCSP3: | 0.85 |
| AlogP: | 3.14 | Num_rotatable_bonds: | 12 |
| MolWt: | 887.13 | Num_heavy_atoms: | 63 |
| TPSA: | 284.66 | NumAromaticRings: | 1 |
Unique Aglycone
AD57308
Formula: C42H66O8N4
Smiles:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(CC6CC(O)=NC6C(CCC(N)O)c6cnc[nH]6)C(O)C(O)C(C)(CO)C5CCC43C)C2C1| HBA: | 12 | RingCount: | 7 |
| HBD: | 10 | FractionCSP3: | 0.83 |
| AlogP: | 4.67 | Num_rotatable_bonds: | 10 |
| MolWt: | 755.01 | Num_heavy_atoms: | 54 |
| TPSA: | 225.74 | NumAromaticRings: | 1 |
