Glycoside
GD135189
Name:
10-(6-{12-[5-(9-{1-[10-(6-{4-[6-(21-{6-[5-(7-{2-[5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl}-2,6-dioxabicyclo[3.2.1]octan-3-yl)-3,4-dihydroxypent-1-en-1-yl]-3,4,5-trihydroxyoxan-2-yl}-2,8,9,10,17,18,19-heptahydroxy-20-methyl-14-methylidenehenicosa-3,5,12-trien-1-yl)-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl}-4,5-dihydroxyoxan-2-yl)-2,6,9,10-tetrahydroxy-3-methyldec-4-en-1-yl]-5,6-dihydroxy-2,7-dioxabicyclo[2.2.1]heptan-3-yl}-8-hydroxynonyl)-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl}-3,4,5-trihydroxyoxan-2-yl)-2,5,8,9-tetrahydroxy-N-{2-[(3-hydroxypropyl)carbamoyl]eth-1-en-1-yl}-3,7-dimethyldec-6-enamideFormula:
C129H221O53N3Smiles:
C=C(C=CCC(O)C(O)C(O)CC=CC=CC(O)CC1OC(CC(O)C(O)CC2OC(C(O)C(O)CCC(O)C=CC(C)C(O)CC34OC(CC(O)CCCCCCCC56CC(C)CC(C)(O5)C(CC(C)CCCCCC(O)C(O)C(O)C(O)C(O)C5OC(CC(O)C(O)C(C)=CC(O)CC(C)C(O)C(O)=NC=CC(O)=NCCCO)C(O)C(O)C5O)O6)C(O3)C(O)C4O)CC(O)C2O)C(O)C(O)C1O)CCC(O)C(O)C(O)C(C)CC1OC(C=CC(O)C(O)CC2CC3CC(O2)C(CCC2OC(CN)CC2O)O3)C(O)C(O)C1OAglycone:
C=C(C=CCC(O)C(O)C(O)CC=CC=CC(C)O)CCC(O)C(O)C(O)C(C)C.C=CC(O)C(O)CC1CC2CC(O1)C(CCC1OC(CN)CC1O)O2.CC(=CC(O)CC(C)C(O)C(O)=NC=CC(O)=NCCCO)C(O)C(C)O.CCCCCC(C)CC1OC2(CCCCCCCC(O)CC3OC4(CC(O)C(C)C=CC(O)CCC(O)C(O)C5CC(O)C(O)C(CC(O)C(C)O)O5)OC3C(O)C4O)CC(C)CC1(C)O2Sugarmoiety:
OC(O)C(O)C(O)C(O)C(O)C1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 56 | RingCount: | 11 |
| HBD: | 44 | FractionCSP3: | 0.86 |
| AlogP: | -5.91 | Num_rotatable_bonds: | 80 |
| MolWt: | 2662.15 | Num_heavy_atoms: | 185 |
| TPSA: | 1001.93 | NumAromaticRings: | 0 |
Unique Aglycone
AD13762
Formula: C23H40O7
Smiles:
C=C(C=CCC(O)C(O)C(O)CC=CC=CC(C)O)CCC(O)C(O)C(O)C(C)C| HBA: | 7 | RingCount: | 0 |
| HBD: | 7 | FractionCSP3: | 0.65 |
| AlogP: | 0.97 | Num_rotatable_bonds: | 15 |
| MolWt: | 428.57 | Num_heavy_atoms: | 30 |
| TPSA: | 141.61 | NumAromaticRings: | 0 |
AD45095
Formula: C18H31O6N
Smiles:
C=CC(O)C(O)CC1CC2CC(O1)C(CCC1OC(CN)CC1O)O2| HBA: | 7 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.89 |
| AlogP: | -0.14 | Num_rotatable_bonds: | 8 |
| MolWt: | 357.45 | Num_heavy_atoms: | 25 |
| TPSA: | 114.4 | NumAromaticRings: | 0 |
AD45096
Formula: C18H32O7N2
Smiles:
CC(=CC(O)CC(C)C(O)C(O)=NC=CC(O)=NCCCO)C(O)C(C)O| HBA: | 9 | RingCount: | 0 |
| HBD: | 7 | FractionCSP3: | 0.67 |
| AlogP: | 0.23 | Num_rotatable_bonds: | 12 |
| MolWt: | 388.46 | Num_heavy_atoms: | 27 |
| TPSA: | 166.33 | NumAromaticRings: | 0 |
AD54669
Formula: C50H90O16
Smiles:
CCCCCC(C)CC1OC2(CCCCCCCC(O)CC3OC4(CC(O)C(C)C=CC(O)CCC(O)C(O)C5CC(O)C(O)C(CC(O)C(C)O)O5)OC3C(O)C4O)CC(C)CC1(C)O2| HBA: | 16 | RingCount: | 5 |
| HBD: | 11 | FractionCSP3: | 0.96 |
| AlogP: | 3.41 | Num_rotatable_bonds: | 29 |
| MolWt: | 947.25 | Num_heavy_atoms: | 66 |
| TPSA: | 268.68 | NumAromaticRings: | 0 |
