Glycoside
GD148716
Name:
2-(hydroxymethyl)-3H-naphtho[2,3-e]indol-1-yl 3-{3,3-dihydroxy-2-[1-(4-hydroxyphenyl)cyclohexyl]propoxy}-4,5-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylateFormula:
C38H41O11NSmiles:
O=C(Oc1c(CO)[nH]c2ccc3cc4ccccc4cc3c12)C1OC(O)(CO)C(O)C1OCC(C(O)O)C1(c2ccc(O)cc2)CCCCC1Aglycone:
O=COc1c(CO)[nH]c2ccc3cc4ccccc4cc3c12.OCC(C(O)O)C1(c2ccc(O)cc2)CCCCC1Sugarmoiety:
OCC1(O)OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 7 |
| HBD: | 8 | FractionCSP3: | 0.39 |
| AlogP: | 3.23 | Num_rotatable_bonds: | 10 |
| MolWt: | 687.74 | Num_heavy_atoms: | 50 |
| TPSA: | 202.16 | NumAromaticRings: | 5 |
Unique Aglycone
AD45336
Formula: C18H13O3N
Smiles:
O=COc1c(CO)[nH]c2ccc3cc4ccccc4cc3c12| HBA: | 4 | RingCount: | 4 |
| HBD: | 2 | FractionCSP3: | 0.06 |
| AlogP: | 3.5 | Num_rotatable_bonds: | 3 |
| MolWt: | 291.31 | Num_heavy_atoms: | 22 |
| TPSA: | 62.32 | NumAromaticRings: | 4 |
AD59501
Formula: C15H22O4
Smiles:
OCC(C(O)O)C1(c2ccc(O)cc2)CCCCC1| HBA: | 4 | RingCount: | 2 |
| HBD: | 4 | FractionCSP3: | 0.6 |
| AlogP: | 1.51 | Num_rotatable_bonds: | 4 |
| MolWt: | 266.34 | Num_heavy_atoms: | 19 |
| TPSA: | 80.92 | NumAromaticRings: | 1 |
