Glycoside
GD142352
Name:
17-Dehydroxyholothurinoside AFormula:
C60H96O28Smiles:
COC1C(O)C(CO)OC(OC2C(O)C(CO)OC(OC3C(C)OC(OC4C(OC5CCC6(C)C7=CC(O)C89C(=O)OC(C)(C%10CCC(C)(C)O%10)C8CCC9(C)C7CCC6C5(C)C)OCC(OC5OC(CO)C(O)C(O)C5O)C4O)C(O)C3O)C2O)C1OAglycone:
CC1(C)CCC(C2(C)OC(=O)C34C(O)C=C5C(CCC6C5(C)CCC(O)C6(C)C)C3(C)CCC24)O1Sugarmoiety:
COC1C(O)C(CO)OC(OC2C(O)C(CO)OC(OC3C(C)OC(OC4C(O)OCC(OC5OC(CO)C(O)C(O)C5O)C4O)C(O)C3O)C2O)C1OOther Identifiers
Properties
| HBA: | 28 | RingCount: | 11 |
| HBD: | 14 | FractionCSP3: | 0.95 |
| AlogP: | -3.38 | Num_rotatable_bonds: | 15 |
| MolWt: | 1265.4 | Num_heavy_atoms: | 88 |
| TPSA: | 420.28 | NumAromaticRings: | 0 |
Unique Aglycone
AD06592
Formula: C30H46O5
Smiles:
CC1(C)CCC(C2(C)OC(=O)C34C(O)C=C5C(CCC6C5(C)CCC(O)C6(C)C)C3(C)CCC24)O1| HBA: | 5 | RingCount: | 6 |
| HBD: | 2 | FractionCSP3: | 0.9 |
| AlogP: | 5.18 | Num_rotatable_bonds: | 1 |
| MolWt: | 486.69 | Num_heavy_atoms: | 35 |
| TPSA: | 75.99 | NumAromaticRings: | 0 |
Sugarmoiety
SD04526
COC1C(O)C(CO)OC(OC2C(O)C(CO)OC(OC3C(C)OC(OC4C(O)OCC(OC5OC(CO)C(O)C(O)C5O)C4O)C(O)C3O)C2O)C1O