Glycoside
GD137567
Name:
dammar-23-ene-3,12,20,25-tetrol; (3β,12β,20s,23e)-form, 25-hydroperoxide, 3-o-[6-o-acetyl-β-d-glucopyranosyl-(1->2)-β-d-glucopyranoside], 20-o-β-d-glucopyranosideFormula:
C50H84O21Smiles:
CC(=O)OCC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CC(O)C4C(C(C)(CC=CC(C)(C)OO)OC6OC(CO)C(O)C(O)C6O)CCC45C)C3(C)C)OC(CO)C(O)C2O)C(O)C(O)C1OAglycone:
CC(C)(C=CCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC12C)OO.COC(C)=OSugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(OC2OC(O)C(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 7 |
| HBD: | 12 | FractionCSP3: | 0.94 |
| AlogP: | 0.01 | Num_rotatable_bonds: | 15 |
| MolWt: | 1021.2 | Num_heavy_atoms: | 71 |
| TPSA: | 333.67 | NumAromaticRings: | 0 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD45884
Formula: C30H52O5
Smiles:
CC(C)(C=CCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC12C)OO| HBA: | 5 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 0.93 |
| AlogP: | 5.97 | Num_rotatable_bonds: | 5 |
| MolWt: | 492.74 | Num_heavy_atoms: | 35 |
| TPSA: | 90.15 | NumAromaticRings: | 0 |
