8-Dihydrotrichothecinol A
PubChem CID: 10449549
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| Compound Synonyms | 8-Dihydrotrichothecinol A, ((1S,2R,7R,9R,10R,11S,12S)-10-hydroxy-1,2,5-trimethylspiro(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-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (Z)-but-2-enoate, CHEMBL520762 |
|---|---|
| Topological Polar Surface Area | 68.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 640.0 |
| 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-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (Z)-but-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C19H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AGQQMRNEWSVYSU-DUGZWPNFSA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -4.437 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.534 |
| Compound Name | 8-Dihydrotrichothecinol A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.7674544 |
| Inchi | InChI=1S/C19H26O5/c1-5-6-13(20)24-15-14(21)16-19(10-22-19)18(15,4)17(3)8-7-11(2)9-12(17)23-16/h5-6,9,12,14-16,21H,7-8,10H2,1-4H3/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(CCC(=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