Summary

IMPPAT Phytochemical identifier: IMPHY009399

Phytochemical name: Azatoxin

Synonymous chemical names:
azatoxin

External chemical identifiers:
CID:125383, ChEMBL:CHEMBL275569, ZINC:ZINC000001626404, SureChEMBL:SCHEMBL18793659

---

Chemical structure information

SMILES:
COc1cc(cc(c1O)OC)[C@H]1N2C(=O)OC[C@@H]2Cc2c1[nH]c1c2cccc1

InChI:
InChI=1S/C21H20N2O5/c1-26-16-7-11(8-17(27-2)20(16)24)19-18-14(9-12-10-28-21(25)23(12)19)13-5-3-4-6-15(13)22-18/h3-8,12,19,22,24H,9-10H2,1-2H3/t12-,19+/m0/s1

InChIKey:
MIXLRUYCYZPSOQ-HXPMCKFVSA-N

DeepSMILES:
COcccccc6O))OC))))[C@H]NC=O)OC[C@@H]5Ccc9[nH]cc5cccc6

Functional groups:
CN1CCOC1=O, cO, cOC, c[nH]c

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC2Cc3c([nH]c4ccccc34)C(c3ccccc3)N12

Scaffold Graph/Node level:
OC1OCC2CC3C4CCCCC4NC3C(C3CCCCC3)N21

Scaffold Graph level:
CC1CCC2CC3C4CCCCC4CC3C(C3CCCCC3)C12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Pyridoindoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carboline alkaloids

NP-Likeness score: 0.211

---

Chemical structure download