Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID011495

Phytochemical name: Vasicinol

Synonymous chemical names:
vasicinol, vasicinol (6-hydroxy vasicine), Vasicinol

External chemical identifiers:
CID:CID_442934, ChEBI:CHEBI:9935, ZINC:ZINC000100406453, MolPort-039-338-151

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Chemical structure information

SMILES:
Oc1ccc2c(c1)CN1C(=N2)[C@H](CC1)O

InChI:
InChI=1S/C11H12N2O2/c14-8-1-2-9-7(5-8)6-13-4-3-10(15)11(13)12-9/h1-2,5,10,14-15H,3-4,6H2/t10-/m0/s1

InChIKey:
WEFMOGRHGUPGMA-JTQLQIEISA-N

DeepSMILES:
Occcccc6)CNC=N6)[C@H]CC5))O

Functional groups:
cO, cN=C(C)N(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CN1CCCC1=N2

Scaffold Graph/Node level:
C1CCC2NC3CCCN3CC2C1

Scaffold Graph level:
C1CCC2CC3CCCC3CC2C1

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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: 1.09

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Chemical structure download