Glycoside
GD157711
Name:
2-{6-[(diaminomethylidene)amino]-3-hydroxyhexyl}-7-hydroxy-4-(3-{4-hydroxy-3-[(1H-imidazol-5-yl)methyl]phenyl}prop-2-enoyl)-1-[1-(2-hydroxyphenyl)cyclohexyl]-6-{[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3aH,4H,8bH-cyclopenta[b]indole-3a-carboxylic acidFormula:
C50H60O14N6Smiles:
N=C(N)NCCCC(O)CCC1=CC2(C(=O)O)C(c3cc(O)c(OC4(O)OC(CO)C(O)C(O)C4O)cc3N2C(=O)C=Cc2ccc(O)c(Cc3cnc[nH]3)c2)C1C1(c2ccccc2O)CCCCC1Aglycone:
N=C(N)NCCCC(O)CCC1=CC2(C(=O)O)C(c3cc(O)c(O)cc3N2C(=O)C=Cc2ccc(O)c(Cc3cnc[nH]3)c2)C1C1(c2ccccc2O)CCCCC1Sugarmoiety:
OCC1OC(O)(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 8 |
| HBD: | 15 | FractionCSP3: | 0.44 |
| AlogP: | 2.45 | Num_rotatable_bonds: | 17 |
| MolWt: | 969.06 | Num_heavy_atoms: | 70 |
| TPSA: | 348.72 | NumAromaticRings: | 4 |
Unique Aglycone
AD62330
Formula: C44H50O8N6
Smiles:
N=C(N)NCCCC(O)CCC1=CC2(C(=O)O)C(c3cc(O)c(O)cc3N2C(=O)C=Cc2ccc(O)c(Cc3cnc[nH]3)c2)C1C1(c2ccccc2O)CCCCC1| HBA: | 14 | RingCount: | 7 |
| HBD: | 11 | FractionCSP3: | 0.36 |
| AlogP: | 5.65 | Num_rotatable_bonds: | 14 |
| MolWt: | 790.92 | Num_heavy_atoms: | 58 |
| TPSA: | 249.34 | NumAromaticRings: | 4 |
