Ludongnin A
PubChem CID: 9975782
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| Compound Synonyms | ludongnin A, (1S,3'aR,5R,6S,7R,7'aR,9S)-7-hydroxy-3'a-methyl-10-methylidenespiro(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)-7-hydroxy-3'a-methyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran]-1',2,11-trione, CHEMBL463923, SCHEMBL16257970, 93377-47-0 |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 757.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,3'aR,5R,6S,7R,7'aR,9S)-7-hydroxy-3'a-methyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran]-1',2,11-trione |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C20H24O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HXTZXDWMLRAQTL-VWGMWKOWSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.915 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.26 |
| Compound Name | Ludongnin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 360.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1266172000000005 |
| Inchi | InChI=1S/C20H24O6/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/h11-14,21H,1,3-9H2,2H3/t11-,12-,13+,14-,18+,19-,20+/m1/s1 |
| Smiles | C[C@@]12CCC[C@@]3([C@@H]1C(=O)OC2)COC(=O)[C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)C5=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