Physangulidine A
PubChem CID: 71719470
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| Compound Synonyms | Physangulidine A, CHEMBL2335723 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2R,4S,9R,10S,13R,14S,17R,19S)-17-[(6S,8R)-6,8-dihydroxy-4,8-dimethyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl]-9,13-dimethyl-3,18,20-trioxahexacyclo[8.8.1.114,17.02,4.04,9.014,19]icos-6-en-8-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C28H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LJQMXQFAKQTMLT-LLPMVTTPSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -3.686 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.806 |
| Compound Name | Physangulidine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 500.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8037456000000027 |
| Inchi | InChI=1S/C28H36O8/c1-14-7-8-15-18-19(20-27(35-20)9-5-6-16(29)24(15,27)4)34-28(11-10-25(14,18)36-28)26(32)13-22(2)21(30)33-17(26)12-23(22,3)31/h5-6,14-15,17-20,31-32H,7-13H2,1-4H3/t14-,15+,17?,18+,19+,20-,22?,23-,24+,25+,26+,27-,28-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]2[C@@H]3[C@]14CC[C@](O4)(O[C@@H]3[C@@H]5[C@]6([C@@]2(C(=O)C=CC6)C)O5)[C@@]7(CC8(C(=O)OC7C[C@@]8(C)O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Angulata (Plant) Rel Props:Source_db:cmaup_ingredients