Guidongnin C
PubChem CID: 12067306
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | guidongnin C, (1S,3'aR,5R,6S,7R,7'aR,9S,10R)-7-hydroxy-3'a,10-dimethylspiro(3-oxatricyclo(7.2.1.01,6)dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran)-1',2,11-trione, (1S,3'aR,5R,6S,7R,7'aR,9S,10R)-7-hydroxy-3'a,10-dimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran]-1',2,11-trione, CHEMBL462455, 93377-70-9 |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 717.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,3'aR,5R,6S,7R,7'aR,9S,10R)-7-hydroxy-3'a,10-dimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran]-1',2,11-trione |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C20H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UJOVIPONWVKELP-BHVIDLPJSA-N |
| Fcsp3 | 0.85 |
| Logs | -4.015 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.721 |
| Compound Name | Guidongnin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2084164000000004 |
| Inchi | InChI=1S/C20H26O6/c1-10-11-6-12(21)13-19(9-26-17(24)20(13,7-11)15(10)22)5-3-4-18(2)8-25-16(23)14(18)19/h10-14,21H,3-9H2,1-2H3/t10-,11-,12-,13+,14-,18+,19-,20+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2C[C@H]([C@H]3[C@@]4(CCC[C@@]5([C@H]4C(=O)OC5)C)COC(=O)[C@]3(C2)C1=O)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