Glycoside
GD152825
Name:
4-[(4-{[1-(2-aminopiperidin-1-ium-4-yl)cyclopentyl]methyl}-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-7-(cyclohexylmethyl)-5-hydroxy-9,10-dioxo-1,2,3,4,4a,8a,9,9a,10,10a-decahydroanthracen-1-ylFormula:
C38H46O9N2Smiles:
Nc1cc(C2(CC3(O)C(O)C(CO)OC(Oc4cccc5c4C(=O)C4C(O)=CC(CC6CCCCC6)=CC4C5=[O+])C3O)CCCC2)ccn1Aglycone:
CC1(c2ccnc(N)c2)CCCC1.O=C1c2c(O)cccc2C(=[OH+])C2C=C(CC3CCCCC3)C=C(O)C12Sugarmoiety:
OCC1OC(O)C(O)C(O)(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 7 |
| HBD: | 7 | FractionCSP3: | 0.55 |
| AlogP: | 4.08 | Num_rotatable_bonds: | 8 |
| MolWt: | 674.79 | Num_heavy_atoms: | 49 |
| TPSA: | 195.49 | NumAromaticRings: | 2 |
Unique Aglycone
AD46913
Formula: C11H16N2
Smiles:
CC1(c2ccnc(N)c2)CCCC1| HBA: | 2 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.55 |
| AlogP: | 2.5 | Num_rotatable_bonds: | 1 |
| MolWt: | 176.26 | Num_heavy_atoms: | 13 |
| TPSA: | 38.91 | NumAromaticRings: | 1 |
AD55408
Formula: C21H23O4
Smiles:
O=C1c2c(O)cccc2C(=[OH+])C2C=C(CC3CCCCC3)C=C(O)C12| HBA: | 4 | RingCount: | 4 |
| HBD: | 3 | FractionCSP3: | 0.43 |
| AlogP: | 4.07 | Num_rotatable_bonds: | 2 |
| MolWt: | 339.41 | Num_heavy_atoms: | 25 |
| TPSA: | 78.93 | NumAromaticRings: | 1 |
