Glycoside
GD150078
Name:
4,11-dihydroxy-2,9-bis(hydroxymethyl)-12-({2-[(1H-imidazol-4-yl)methyl]-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:
C44H67O12N3Smiles:
CC1(CO)CC(O)C2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(CC6CC(O)=NC6Cc6cnc[nH]6)C(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1Aglycone:
CC1(CO)CC(O)C2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(CC6CC(O)=NC6Cc6cnc[nH]6)C(O)C(O)C(C)(CO)C5CCC43C)C2C1Sugarmoiety:
OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 8 |
| HBD: | 10 | FractionCSP3: | 0.84 |
| AlogP: | 2.51 | Num_rotatable_bonds: | 9 |
| MolWt: | 830.03 | Num_heavy_atoms: | 59 |
| TPSA: | 258.64 | NumAromaticRings: | 1 |
Unique Aglycone
AD59972
Formula: C39H59O8N3
Smiles:
CC1(CO)CC(O)C2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(CC6CC(O)=NC6Cc6cnc[nH]6)C(O)C(O)C(C)(CO)C5CCC43C)C2C1| HBA: | 11 | RingCount: | 7 |
| HBD: | 8 | FractionCSP3: | 0.82 |
| AlogP: | 4.05 | Num_rotatable_bonds: | 7 |
| MolWt: | 697.91 | Num_heavy_atoms: | 50 |
| TPSA: | 199.72 | NumAromaticRings: | 1 |
