Glycoside
GD138610
Name:
Nicandrose CFormula:
C33H56O15Smiles:
CCCCCCCCCC(=O)OC1C(OC2(COC(C)=O)OC(CO)C(O)C2OC(=O)C(C)CC)OC(CO)C(O)C1OC(=O)C(C)CAglycone:
CC(C)C(=O)O.CCC(C)C(=O)O.CCCCCCCCCC(=O)O.COC(C)=OSugarmoiety:
OCC1OC(OC2(O)OC(CO)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 2 |
| HBD: | 4 | FractionCSP3: | 0.88 |
| AlogP: | 1.67 | Num_rotatable_bonds: | 20 |
| MolWt: | 692.8 | Num_heavy_atoms: | 48 |
| TPSA: | 213.81 | 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 |
AD00350
Formula: C4H8O2
Smiles:
CC(C)C(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.75 |
| AlogP: | 0.73 | Num_rotatable_bonds: | 1 |
| MolWt: | 88.11 | Num_heavy_atoms: | 6 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD00363
Formula: C5H10O2
Smiles:
CCC(C)C(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.8 |
| AlogP: | 1.12 | Num_rotatable_bonds: | 2 |
| MolWt: | 102.13 | Num_heavy_atoms: | 7 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD01332
Formula: C10H20O2
Smiles:
CCCCCCCCCC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.9 |
| AlogP: | 3.21 | Num_rotatable_bonds: | 8 |
| MolWt: | 172.27 | Num_heavy_atoms: | 12 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
