Ludongnin J
PubChem CID: 10089928
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| Compound Synonyms | ludongnin J, (1'S,3R,3aR,4R,6'S,7aR,9'R)-3-methoxy-7a-methyl-10'-methylidenespiro(1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo(7.2.1.01,6)dodecane)-2',11'-dione, (1'S,3R,3aR,4R,6'S,7aR,9'R)-3-methoxy-7a-methyl-10'-methylidenespiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione, CHEMBL513646, 623943-59-9 |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 701.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1'S,3R,3aR,4R,6'S,7aR,9'R)-3-methoxy-7a-methyl-10'-methylidenespiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C21H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | USNFPPCRYZXOPG-NZMLZKADSA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -4.626 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.741 |
| Compound Name | Ludongnin J |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.081490000000001 |
| Inchi | InChI=1S/C21H28O5/c1-12-13-5-6-14-20(11-26-18(23)21(14,9-13)16(12)22)8-4-7-19(2)10-25-17(24-3)15(19)20/h13-15,17H,1,4-11H2,2-3H3/t13-,14+,15-,17-,19+,20-,21+/m1/s1 |
| Smiles | C[C@@]12CCC[C@@]3([C@@H]1[C@@H](OC2)OC)COC(=O)[C@]45[C@H]3CC[C@H](C4)C(=C)C5=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients