Glycoside
GD027148
Name:
{6-[(4,5-dihydroxy-2-{[11-hydroxy-3a,3b,6,6,9a-pentamethyl-1-(6-methyl-2-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-5-en-2-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl but-2-enoateFormula:
C58H96O24Smiles:
CC=CC(=O)OC[C@@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3CC[C@]4(C)[C@H](CC[C@]5(C)[C@H]4C[C@H](O)[C@@H]4[C@H]([C@](C)(CCC=C(C)C)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H](O)[C@H]6O)CC[C@]45C)C3(C)C)O[C@@H](CO)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1OAglycone:
CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC12C.CC=CC(=O)OCSugarmoiety:
OCC1OC(O)C(OC2OC(O)C(O)C(O)C2O)C(O)C1O.OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 8 |
| HBD: | 14 | FractionCSP3: | 0.91 |
| AlogP: | -1.08 | Num_rotatable_bonds: | 18 |
| MolWt: | 1177.38 | Num_heavy_atoms: | 82 |
| TPSA: | 383.36 | NumAromaticRings: | 0 |
Unique Aglycone
AD00161
Formula: C30H52O3
Smiles:
CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC12C| HBA: | 3 | RingCount: | 4 |
| HBD: | 3 | FractionCSP3: | 0.93 |
| AlogP: | 6.5 | Num_rotatable_bonds: | 4 |
| MolWt: | 460.74 | Num_heavy_atoms: | 33 |
| TPSA: | 60.69 | NumAromaticRings: | 0 |
AD02571
Formula: C5H8O2
Smiles:
CC=CC(=O)OC| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.4 |
| AlogP: | 0.74 | Num_rotatable_bonds: | 1 |
| MolWt: | 100.12 | Num_heavy_atoms: | 7 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
