Glycoside
GD123090
Name:
7-[5-(8-{[2-(2,4-dihydroxy-3-{[2-(4-hydroxyphenyl)acetyl]oxy}-5,5-dimethyl-6-(penta-1,3-dien-1-yl)oxan-2-yl)-1-hydroxy-3-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}propylidene]amino}-3-methoxy-4-methylocta-4,6-dien-2-yl)-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acidFormula:
C65H95O22NSmiles:
CC=CC=CC1OC(O)(C(COC2CC(OC)C(OC3CC(OC)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)O2)C(O)=NCC=CC=C(C)C(OC)C(C)C2CC(O)C(C=CC=CC=CC(=O)O)O2)C(OC(=O)Cc2ccc(O)cc2)C(O)C1(C)CAglycone:
C=CC=CC.COC(C(C)=CC=CCN=C(O)CCO)C(C)C1CC(O)C(C=CC=CC=CC(=O)O)O1.O=C(O)Cc1ccc(O)cc1Sugarmoiety:
CC1(C)C(O)OC(O)(O)C(O)C1O.COC1CC(OC2C(C)OC(OC3C(C)OC(O)CC3OC)CC2OC)OC(C)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 6 |
| HBD: | 7 | FractionCSP3: | 0.65 |
| AlogP: | 6.05 | Num_rotatable_bonds: | 28 |
| MolWt: | 1242.46 | Num_heavy_atoms: | 88 |
| TPSA: | 308.1 | NumAromaticRings: | 1 |
Unique Aglycone
AD00163
Formula: C5H8
Smiles:
C=CC=CC| HBA: | 0 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.2 |
| AlogP: | 1.75 | Num_rotatable_bonds: | 1 |
| MolWt: | 68.12 | Num_heavy_atoms: | 5 |
| TPSA: | 0.0 | NumAromaticRings: | 0 |
AD05358
Formula: C8H8O3
Smiles:
O=C(O)Cc1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.12 |
| AlogP: | 1.02 | Num_rotatable_bonds: | 2 |
| MolWt: | 152.15 | Num_heavy_atoms: | 11 |
| TPSA: | 57.53 | NumAromaticRings: | 1 |
AD46606
Formula: C24H35O7N
Smiles:
COC(C(C)=CC=CCN=C(O)CCO)C(C)C1CC(O)C(C=CC=CC=CC(=O)O)O1| HBA: | 8 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 0.5 |
| AlogP: | 2.75 | Num_rotatable_bonds: | 13 |
| MolWt: | 449.54 | Num_heavy_atoms: | 32 |
| TPSA: | 128.81 | NumAromaticRings: | 0 |
