Glycoside
GD135543
Name:
2-[2-(5-hydroxy-8-methoxy-6-{[3,4,5-trihydroxy-3-(hydroxymethyl)-6-{[(1H-indol-3-yl)methoxy]methyl}oxan-2-yl]oxy}-1H,2H,3H,3aH,10H,11H,11aH-cyclopenta[a]phenanthren-4-yl)-2-oxoethyl]-2,3-dihydro-1H-isoindol-1-oneFormula:
C44H46O11N2Smiles:
COc1cc(OC2OC(COCc3c[nH]c4ccccc34)C(O)C(O)C2(O)CO)c2c(O)c(C(=O)CN3Cc4ccccc4C3=O)c3c(c2c1)CCC1CCCC31Aglycone:
COCc1c[nH]c2ccccc12.COc1cc(O)c2c(O)c(C(=O)CN3Cc4ccccc4C3=O)c3c(c2c1)CCC1CCCC31Sugarmoiety:
OCC1(O)C(O)OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 9 |
| HBD: | 6 | FractionCSP3: | 0.41 |
| AlogP: | 4.47 | Num_rotatable_bonds: | 11 |
| MolWt: | 778.85 | Num_heavy_atoms: | 57 |
| TPSA: | 191.24 | NumAromaticRings: | 5 |
Unique Aglycone
AD44987
Formula: C10H11ON
Smiles:
COCc1c[nH]c2ccccc12| HBA: | 2 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.2 |
| AlogP: | 2.31 | Num_rotatable_bonds: | 2 |
| MolWt: | 161.2 | Num_heavy_atoms: | 12 |
| TPSA: | 25.02 | NumAromaticRings: | 2 |
AD46461
Formula: C28H27O5N
Smiles:
COc1cc(O)c2c(O)c(C(=O)CN3Cc4ccccc4C3=O)c3c(c2c1)CCC1CCCC31| HBA: | 6 | RingCount: | 6 |
| HBD: | 2 | FractionCSP3: | 0.36 |
| AlogP: | 4.93 | Num_rotatable_bonds: | 4 |
| MolWt: | 457.53 | Num_heavy_atoms: | 34 |
| TPSA: | 87.07 | NumAromaticRings: | 3 |
