Trichothecinol A
PubChem CID: 10472929
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Trichothecinol A, [(1S,2R,7R,9R,10R,11S,12S)-10-hydroxy-1,2,5-trimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (Z)-but-2-enoate, ((1S,2R,7R,9R,10R,11S,12S)-10-hydroxy-1,2,5-trimethyl-4-oxospiro(8-oxatricyclo(7.2.1.02,7)dodec-5-ene-12,2'-oxirane)-11-yl) (Z)-but-2-enoate, CHEMBL519098, DTXSID60871930, CHEBI:200570, 185334-08-1 |
|---|---|
| Topological Polar Surface Area | 85.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 711.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2R,7R,9R,10R,11S,12S)-10-hydroxy-1,2,5-trimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (Z)-but-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C19H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RVOJMELIZZNGBE-DUGZWPNFSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -3.903 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.961 |
| Compound Name | Trichothecinol A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.3879490000000003 |
| Inchi | InChI=1S/C19H24O6/c1-5-6-13(21)25-15-14(22)16-19(9-23-19)18(15,4)17(3)8-11(20)10(2)7-12(17)24-16/h5-7,12,14-16,22H,8-9H2,1-4H3/b6-5-/t12-,14-,15-,16-,17+,18-,19+/m1/s1 |
| Smiles | C/C=C\C(=O)O[C@@H]1[C@H]([C@@H]2[C@]3([C@]1([C@]4(CC(=O)C(=C[C@H]4O2)C)C)C)CO3)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Holarrhena Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients