Glycoside
GD151849
Name:
3-[2,2-diamino-1-(3,4,5-trihydroxy-6-{[9-(1H-indol-3-yl)-26-methoxy-4,12,18-trioxahexacyclo[19.2.2.1³,¹¹.1¹³,¹â·.0âµ,¹â°.0¹â´,²â·]heptacosa-1(23),5(10),6,8,13,15,17(26),21,24-nonaen-7-yl]oxy}oxan-2-yl)ethoxy]-3-oxopropanoic acidFormula:
C43H43O13N3Smiles:
COc1c2ccc3c1OC1c4c(cc(OC5OC(C(OC(=O)CC(=O)O)C(N)N)C(O)C(O)C5O)cc4-c4c[nH]c5ccccc45)OC(Cc4ccc(cc4)CCO2)C31Aglycone:
COc1c2ccc3c1OC1c4c(cc(O)cc4-c4c[nH]c5ccccc45)OC(Cc4ccc(cc4)CCO2)C31.NC(N)COC(=O)CC(=O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 12 |
| HBD: | 9 | FractionCSP3: | 0.35 |
| AlogP: | 2.82 | Num_rotatable_bonds: | 9 |
| MolWt: | 809.82 | Num_heavy_atoms: | 59 |
| TPSA: | 247.5 | NumAromaticRings: | 5 |
Unique Aglycone
AD45165
Formula: C5H10O4N2
Smiles:
NC(N)COC(=O)CC(=O)O| HBA: | 6 | RingCount: | 0 |
| HBD: | 5 | FractionCSP3: | 0.6 |
| AlogP: | -1.75 | Num_rotatable_bonds: | 4 |
| MolWt: | 162.14 | Num_heavy_atoms: | 11 |
| TPSA: | 115.64 | NumAromaticRings: | 0 |
AD60518
Formula: C33H27O5N
Smiles:
COc1c2ccc3c1OC1c4c(cc(O)cc4-c4c[nH]c5ccccc45)OC(Cc4ccc(cc4)CCO2)C31| HBA: | 6 | RingCount: | 11 |
| HBD: | 2 | FractionCSP3: | 0.21 |
| AlogP: | 6.71 | Num_rotatable_bonds: | 2 |
| MolWt: | 517.58 | Num_heavy_atoms: | 39 |
| TPSA: | 72.94 | NumAromaticRings: | 5 |
