Summary

IMPPAT Phytochemical identifier: IMPHY009423

Phytochemical name: Trichothecolone

Synonymous chemical names:
trichothecolone

External chemical identifiers:
CID:12444504, ChEMBL:CHEMBL481642, ZINC:ZINC000005757734

---

Chemical structure information

SMILES:
CC1=C[C@H]2O[C@@H]3C[C@H]([C@]([C@]2(CC1=O)C)([C@@]13CO1)C)O

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

InChIKey:
BURHPZJXARNGQY-LACSLYJWSA-N

DeepSMILES:
CC=C[C@H]O[C@@H]C[C@H][C@][C@]7CC%11=O)))C))[C@]5CO3)))C))O

Functional groups:
CC(=O)C(C)=CC, CO, COC, C[C@@]1(C)CO1

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2OC3CCC(C2C1)C31CO1

Scaffold Graph/Node level:
OC1CCC2OC3CCC(C2C1)C31CO1

Scaffold Graph level:
CC1CCC2CC3CCC(C2C1)C31CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Trichothecane sesquiterpenoids

NP-Likeness score: 3.673

---

Chemical structure download