Ludongnin H
PubChem CID: 11268458
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| Compound Synonyms | ludongnin H, CHEBI:70387, (1'S,3S,3aR,4R,6'S,7aR,9'R,10'S)-3-methoxy-7a,10'-dimethylspiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione, (1'S,3S,3aR,4R,6'S,7aR,9'R,10'S)-3-methoxy-7a,10'-dimethylspiro(1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo(7.2.1.01,6)dodecane)-2',11'-dione, CHEMBL467411, 623943-57-7, Q27138726 |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 661.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1'S,3S,3aR,4R,6'S,7aR,9'R,10'S)-3-methoxy-7a,10'-dimethylspiro[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 | 3.4 |
| Molecular Formula | C21H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YPVJSAYFTDREBJ-ADEJXDBKSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -4.472 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.08 |
| Compound Name | Ludongnin H |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 362.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.163289200000001 |
| Inchi | InChI=1S/C21H30O5/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/h12-15,17H,4-11H2,1-3H3/t12-,13+,14-,15+,17-,19-,20+,21-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CC[C@H]3[C@@]4(CCC[C@@]5([C@H]4[C@H](OC5)OC)C)COC(=O)[C@]3(C2)C1=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Eriocalyx (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients