Glycoside
GD152159
Name:
2-(hydroxymethyl)-3H-naphtho[2,3-e]indol-1-yl 3-{3,3-dihydroxy-2-[1-(4-hydroxyphenyl)cyclopentyl]propoxy}-4,5-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylateFormula:
C37H39O11NSmiles:
O=C(Oc1c(CO)[nH]c2ccc3cc4ccccc4cc3c12)C1OC(O)(CO)C(O)C1OCC(C(O)O)C1(c2ccc(O)cc2)CCCC1Aglycone:
O=COc1c(CO)[nH]c2ccc3cc4ccccc4cc3c12.OCC(C(O)O)C1(c2ccc(O)cc2)CCCC1Sugarmoiety:
OCC1(O)OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 7 |
| HBD: | 8 | FractionCSP3: | 0.38 |
| AlogP: | 2.84 | Num_rotatable_bonds: | 10 |
| MolWt: | 673.72 | Num_heavy_atoms: | 49 |
| 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 |
AD60610
Formula: C14H20O4
Smiles:
OCC(C(O)O)C1(c2ccc(O)cc2)CCCC1| HBA: | 4 | RingCount: | 2 |
| HBD: | 4 | FractionCSP3: | 0.57 |
| AlogP: | 1.12 | Num_rotatable_bonds: | 4 |
| MolWt: | 252.31 | Num_heavy_atoms: | 18 |
| TPSA: | 80.92 | NumAromaticRings: | 1 |
