Glycoside
GD114001
Name:
3-[3-(2-hydroxy-6-methylhepta-4,6-dien-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acidFormula:
C36H58O8Smiles:
C=C(C)/C=C/C[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O)C[C@H]1[C@]2(C)CC[C@@H](C(=C)C)[C@@]1(C)CCC(=O)OAglycone:
C=C(C)C=CCC(C)(O)C1CCC2(C)C1C(O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12CSugarmoiety:
CC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 8 | RingCount: | 4 |
| HBD: | 5 | FractionCSP3: | 0.81 |
| AlogP: | 5.39 | Num_rotatable_bonds: | 10 |
| MolWt: | 618.85 | Num_heavy_atoms: | 44 |
| TPSA: | 136.68 | NumAromaticRings: | 0 |
Unique Aglycone
AD44849
Formula: C30H48O4
Smiles:
C=C(C)C=CCC(C)(O)C1CCC2(C)C1C(O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C| HBA: | 4 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.77 |
| AlogP: | 6.54 | Num_rotatable_bonds: | 8 |
| MolWt: | 472.71 | Num_heavy_atoms: | 34 |
| TPSA: | 77.76 | NumAromaticRings: | 0 |
