Summary

IMPPAT Phytochemical identifier: IMPHY014154

Phytochemical name: Vasnetine

Synonymous chemical names:
vasnetine

External chemical identifiers:
CID:9997066

---

Chemical structure information

SMILES:
COC(=O)c1ccccc1NC1CCn2c1nc1ccccc1c2=O

InChI:
InChI=1S/C19H17N3O3/c1-25-19(24)13-7-3-5-9-15(13)20-16-10-11-22-17(16)21-14-8-4-2-6-12(14)18(22)23/h2-9,16,20H,10-11H2,1H3

InChIKey:
XROLSYQINIGIQK-UHFFFAOYSA-N

DeepSMILES:
COC=O)cccccc6NCCCnc5ncccccc6c%10=O

Functional groups:
c=O, cC(=O)OC, cNC, cn(c)C, cnc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2nc2n1CCC2Nc1ccccc1

Scaffold Graph/Node level:
OC1C2CCCCC2NC2C(NC3CCCCC3)CCN12

Scaffold Graph level:
CC1C2CCCCC2CC2C(CC3CCCCC3)CCC12

---

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: -0.647

---

Chemical structure download