Trichothecin
PubChem CID: 12444502
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Trichothecin, UNII-2GB7AS83GT, 2GB7AS83GT, NSC 92492, CCRIS 6650, 6379-69-7, CHEBI:69621, TRICHOTHECIN [MI], NSC-92492, 12,13-Epoxy-4-hydroxytrichothec-9-en-8-one crotonate, Trichothec-9-en-8-one, 12,13-epoxy-4-hydroxy-, crotonate, 12,13-Epoxy-4-((1-oxo-2-butenyl)oxy)trichothec-9-en-8-one, Trichothecine, Trichothec-9-en-8-one, 12,13-epoxy-4-((1-oxo-2-butenyl)oxy)-, (4beta)-, (4.BETA.)-12,13-EPOXY-4-(((2Z)-1-OXO-2-BUTENYL)OXY)TRICHOTHEC-9-EN-8-ONE, TRICHOTHEC-9-EN-8-ONE, 12,13-EPOXY-4-(((2Z)-1-OXO-2-BUTENYL)OXY)-, (4.BETA.)-, [(1S,2R,7R,9R,11R,12S)-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, DTXSID30878436, (4BETA)-12,13-EPOXY-4-(((2Z)-1-OXO-2-BUTENYL)OXY)TRICHOTHEC-9-EN-8-ONE, (4beta)-12,13-epoxy-4-[[(2Z)-1-oxo-2-butenyl]oxy]trichothec-9-en-8-one, Trichothec-9-en-8-one, 12,13-epoxy-4-[(1-oxo-2-butenyl)oxy]-, (4.beta.)-, ((1S,2R,7R,9R,11R,12S)-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, (1's,2S,2'r,7'r,9'r,11'r)-1',2',5'-Trimethyl-4'-oxo-8'-oxaspiro(oxirane-2,12'-tricyclo(7.2.1.0,)dodecan)-5'-en-11'-yl (2Z)-but-2-enoic acid, (1's,2S,2'r,7'r,9'r,11'r)-1',2',5'-Trimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0,]dodecan]-5'-en-11'-yl (2Z)-but-2-enoic acid, 1',2',5'-trimethyl-4'-oxo-8'-oxaspiro(oxirane-2,12'-tricyclo(7.2.1.02,7)dodecan)-5'-en-11'-yl but-2-enoate, 1',2',5'-trimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-en-11'-yl but-2-enoate, CHEMBL480472, MEGxm0_000459, ACon0_000055, ACon1_000386, DTXCID701016483, NCGC00169126-01, BRD-K10051297-001-01-6, Q27104975, 8-oxo-12,13-epoxytrichothec-9-en-4beta-yl (2Z)-but-2-enoate, Trichothec-9-en-8-one, 12,13-epoxy-4-hydroxy-, crotonate (8CI), TRICHOTHEC-9-EN-8-ONE, 12,13-EPOXY-4-(((2Z)-1-OXO-2-BUTENYL)OXY)-, (4BETA)-, trichothec-9-en-8-one, 12,13-epoxy-4-((1-oxo-2-butenyl)oxy)-, (4 beta)-, 636-317-1 |
|---|---|
| Topological Polar Surface Area | 65.099 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 679.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,2R,7R,9R,11R,12S)-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 | 1.9 |
| Molecular Formula | C19H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LJWZOKOFCBPNAG-HULHSAFCSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -4.179 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.09 |
| Compound Name | Trichothecin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8998552 |
| Inchi | InChI=1S/C19H24O5/c1-5-6-16(21)24-14-8-15-19(10-22-19)18(14,4)17(3)9-12(20)11(2)7-13(17)23-15/h5-7,13-15H,8-10H2,1-4H3/b6-5-/t13-,14-,15-,17+,18-,19+/m1/s1 |
| Smiles | C/C=C\C(=O)O[C@@H]1C[C@@H]2[C@]3([C@]1([C@]4(CC(=O)C(=C[C@H]4O2)C)C)C)CO3 |
| 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