Dehydroandrograpolide Succinate
PubChem CID: 11854372
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| Compound Synonyms | Dehydroandrograpolide Succinate |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-[[(1R,2R,4aR,5R)-2-(3-carboxypropanoyloxy)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C28H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YTHKMAIVPFVDNU-FEUAYJOHSA-N |
| Fcsp3 | 0.6071428571428571 |
| Logs | -3.648 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.22 |
| Compound Name | Dehydroandrograpolide Succinate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 532.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.978733200000002 |
| Inchi | InChI=1S/C28H36O10/c1-17-4-7-20-27(2,19(17)6-5-18-13-15-36-26(18)35)14-12-21(38-25(34)11-9-23(31)32)28(20,3)16-37-24(33)10-8-22(29)30/h5-6,13,19-21H,1,4,7-12,14-16H2,2-3H3,(H,29,30)(H,31,32)/b6-5+/t19-,20?,21-,27+,28+/m1/s1 |
| Smiles | C[C@@]12CC[C@H]([C@@](C1CCC(=C)[C@H]2/C=C/C3=CCOC3=O)(C)COC(=O)CCC(=O)O)OC(=O)CCC(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients