Glycoside
GD135455
Name:
11-hydroxy-2,9-bis(hydroxymethyl)-12-({2-[1-(1H-imidazol-4-yl)cyclopentyl]-5-oxopyrrolidin-3-yl}methyl)-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:
C48H73O11N3Smiles:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(CC6CC(O)=NC6C6(c7cnc[nH]7)CCCC6)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)=NC6C6(c7cnc[nH]7)CCCC6)C(O)C(O)C(C)(CO)C5CCC43C)C2C1Sugarmoiety:
OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 9 |
| HBD: | 9 | FractionCSP3: | 0.85 |
| AlogP: | 4.81 | Num_rotatable_bonds: | 9 |
| MolWt: | 868.12 | Num_heavy_atoms: | 62 |
| TPSA: | 238.41 | NumAromaticRings: | 1 |
Unique Aglycone
AD54768
Formula: C43H65O7N3
Smiles:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(CC6CC(O)=NC6C6(c7cnc[nH]7)CCCC6)C(O)C(O)C(C)(CO)C5CCC43C)C2C1| HBA: | 10 | RingCount: | 8 |
| HBD: | 7 | FractionCSP3: | 0.84 |
| AlogP: | 6.35 | Num_rotatable_bonds: | 7 |
| MolWt: | 736.01 | Num_heavy_atoms: | 53 |
| TPSA: | 179.49 | NumAromaticRings: | 1 |
