Summary

IMPPAT Phytochemical identifier: IMPHY001628

Phytochemical name: Pyrrolo(2,1-b)quinazolin-9(1H)-one, 2,3-dihydro-3,7-dihydroxy-, (3S)-

Synonymous chemical names:
vasicinolone

External chemical identifiers:
CID:158720, ChEMBL:CHEMBL4205756, ZINC:ZINC000014827650, MolPort-023-278-984

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Chemical structure information

SMILES:
Oc1ccc2c(c1)c(=O)n1c(n2)[C@H](CC1)O

InChI:
InChI=1S/C11H10N2O3/c14-6-1-2-8-7(5-6)11(16)13-4-3-9(15)10(13)12-8/h1-2,5,9,14-15H,3-4H2/t9-/m0/s1

InChIKey:
MKNHUAILAQZBTQ-VIFPVBQESA-N

DeepSMILES:
Occcccc6)c=O)ncn6)[C@H]CC5))O

Functional groups:
CO, c=O, cO, cn(c)C, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2nc2n1CCC2

Scaffold Graph/Node level:
OC1C2CCCCC2NC2CCCN21

Scaffold Graph level:
CC1C2CCCCC2CC2CCCC21

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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: 0.532

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Chemical structure download