Summary

IMPPAT Phytochemical identifier: IMPHY004861

Phytochemical name: Atalaphylline

Synonymous chemical names:
atalaphylline

External chemical identifiers:
CID:442887, ChEBI:2903

---

Chemical structure information

SMILES:
CC(=CCc1c(O)c(CC=C(C)C)c(c2c1[nH]c1c(O)cccc1c2=O)O)C

InChI:
InChI=1S/C23H25NO4/c1-12(2)8-10-15-20-18(23(28)16(21(15)26)11-9-13(3)4)22(27)14-6-5-7-17(25)19(14)24-20/h5-9,25-26,28H,10-11H2,1-4H3,(H,24,27)

InChIKey:
GLXYKTASIIUSRC-UHFFFAOYSA-N

DeepSMILES:
CC=CCccO)cCC=CC)C))))ccc6[nH]ccO)cccc6c%10=O)))))))))))O)))))))C

Functional groups:
CC=C(C)C, c=O, cO, c[nH]c

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2[nH]c2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2NC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CC2CCCCC21

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Benzoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Anthranilic acid alkaloids

NP Classifier Class: Acridone alkaloids

NP-Likeness score: 1.654

---

Chemical structure download