Summary

IMPPAT Phytochemical identifier: IMPHY006882

Phytochemical name: Candidine

Synonymous chemical names:
qingdainone

External chemical identifiers:
CID:5320815, ChEMBL:CHEMBL503442, ZINC:ZINC000102176295, SureChEMBL:SCHEMBL12290061

---

Chemical structure information

SMILES:
O=C1c2ccccc2N/C/1=c/1c2nc3ccccc3c(=O)n2c2c1cccc2

InChI:
InChI=1S/C23H13N3O2/c27-21-13-7-1-4-10-16(13)24-20(21)19-15-9-3-6-12-18(15)26-22(19)25-17-11-5-2-8-14(17)23(26)28/h1-12,24H/b20-19-

InChIKey:
DXENDDMPDZMHSQ-VXPUYCOJSA-N

DeepSMILES:
O=Ccccccc6N/C/9=ccncccccc6c=O)n%10cc%13cccc6

Functional groups:
CC(c)=O, CNc, c=O, cn(c)c, cnc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C(=c2c3ccccc3n3c(=O)c4ccccc4nc23)Nc2ccccc21

Scaffold Graph/Node level:
OC1C2CCCCC2NC1C1C2CCCCC2N2C(O)C3CCCCC3NC12

Scaffold Graph level:
CC1C2CCCCC2CC1C1C2CCCCC2C2C(C)C3CCCCC3CC21

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Diazanaphthalenes

ClassyFire Subclass: Benzodiazines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Anthranilic acid alkaloids

NP Classifier Class: Quinazoline alkaloids

NP-Likeness score: 0.011

---

Chemical structure download