Trichothecolon
PubChem CID: 12444504
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| Compound Synonyms | Trichothecolon, (4beta)-12,13-Epoxy-4-hydroxytrichothec-9-en-8-one, Trichothec-9-en-8-one, 12,13-epoxy-4-hydroxy-, (4beta)-, 8VW3N9GK42, CHEMBL481642, MEGxm0_000447, ACon0_000564, 12,13-Epoxy-4beta-hydroxytrichothec-9-en-8-one, (1'S,2S,2'R,7'R,9'R,11'R)-11'-hydroxy-1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecan]-5'-en-4'-one, (1S,2R,7R,9R,11R,12S)-11-Hydroxy-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CCC(C2C1)C31CC1 |
| Np Classifier Class | Trichothecane sesquiterpenoids |
| Deep Smiles | CC=C[C@H]O[C@@H]C[C@H][C@][C@]7CC%11=O)))C))[C@]5CO3)))C))O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2OC3CCC(C2C1)C31CO1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 512.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2R,7R,9R,11R,12S)-11-hydroxy-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O4 |
| Scaffold Graph Node Bond Level | O=C1C=CC2OC3CCC(C2C1)C31CO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BURHPZJXARNGQY-LACSLYJWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -4.368 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.156 |
| Synonyms | trichothecolone |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)C(C)=CC, CO, COC, C[C@@]1(C)CO1 |
| Compound Name | Trichothecolon |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.8000901999999999 |
| Inchi | InChI=1S/C15H20O4/c1-8-4-11-13(2,6-9(8)16)14(3)10(17)5-12(19-11)15(14)7-18-15/h4,10-12,17H,5-7H2,1-3H3/t10-,11-,12-,13+,14-,15+/m1/s1 |
| Smiles | CC1=C[C@@H]2[C@](CC1=O)([C@]3([C@@H](C[C@H]([C@@]34CO4)O2)O)C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Balfourii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Crataegus Sanguinea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Crotalaria Verrucosa (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Holarrhena Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Tagetes Minuta (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.793975