Glycoside
GD142939
Name:
3-[2,2-diamino-1-(6-{[9-benzyl-14-(hydroxymethoxy)-3-(1H-indol-3-yl)-15-methoxy-8,17-dioxatetracyclo[8.7.0.0²,â·.0¹¹,¹â¶]heptadeca-2(7),3,5,11(16),12,14-hexaen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)ethoxy]-3-oxopropanoic acidFormula:
C42H43O14N3Smiles:
COc1c(OCO)ccc2c1OC1c3c(cc(OC4OC(C(OC(=O)CC(=O)O)C(N)N)C(O)C(O)C4O)cc3-c3c[nH]c4ccccc34)OC(Cc3ccccc3)C21Aglycone:
COc1c(OCO)ccc2c1OC1c3c(cc(O)cc3-c3c[nH]c4ccccc34)OC(Cc3ccccc3)C21.NC(N)COC(=O)CC(=O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 8 |
| HBD: | 10 | FractionCSP3: | 0.33 |
| AlogP: | 2.21 | Num_rotatable_bonds: | 13 |
| MolWt: | 813.81 | Num_heavy_atoms: | 59 |
| TPSA: | 267.73 | 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 |
AD57508
Formula: C32H27O6N
Smiles:
COc1c(OCO)ccc2c1OC1c3c(cc(O)cc3-c3c[nH]c4ccccc34)OC(Cc3ccccc3)C21| HBA: | 7 | RingCount: | 7 |
| HBD: | 3 | FractionCSP3: | 0.19 |
| AlogP: | 6.1 | Num_rotatable_bonds: | 6 |
| MolWt: | 521.57 | Num_heavy_atoms: | 39 |
| TPSA: | 93.17 | NumAromaticRings: | 5 |
