Andrographatoside
PubChem CID: 11533372
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| Compound Synonyms | andrographatoside, ((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (1R,4aS,5R,8aS)-5-((Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,5R,8aS)-5-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate, CHEMBL481261 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 798.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,5R,8aS)-5-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Is Pains | False |
| Molecular Formula | C26H42O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CIKAITHYAAXIRY-IMBMSQNCSA-N |
| Fcsp3 | 0.8076923076923077 |
| Rotatable Bond Count | 9.0 |
| Compound Name | Andrographatoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.283 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 498.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 498.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3076006000000016 |
| Inchi | InChI=1S/C26H42O9/c1-15-5-8-19-25(2,17(15)7-6-16(13-28)9-12-27)10-4-11-26(19,3)24(33)35-23-22(32)21(31)20(30)18(14-29)34-23/h9,17-23,27-32H,1,4-8,10-14H2,2-3H3/b16-9-/t17-,18-,19+,20-,21+,22-,23+,25+,26-/m1/s1 |
| Smiles | C[C@@]12CCC[C@@]([C@H]1CCC(=C)[C@H]2CC/C(=C/CO)/CO)(C)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients