Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015195

Phytochemical name: Gravacridonol

Synonymous chemical names:
Gravacridonol, gravacridonol

External chemical identifiers:
CID:CID_14805775, ChEBI:CHEBI:174351

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Chemical structure information

SMILES:
OCC(=C)C1Oc2c(C1)c1c(c(c2)O)c(=O)c2c(n1C)cccc2

InChI:
InChI=1S/C19H17NO4/c1-10(9-21)15-7-12-16(24-15)8-14(22)17-18(12)20(2)13-6-4-3-5-11(13)19(17)23/h3-6,8,15,21-22H,1,7,9H2,2H3

InChIKey:
LTIJMFZBJZDNOD-UHFFFAOYSA-N

DeepSMILES:
OCC=C)COccC5)cccc6)O))c=O)ccn6C))cccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2[nH]c2c3c(ccc12)OCC3

Scaffold Graph/Node level:
OC1C2CCCCC2NC2C3CCOC3CCC12

Scaffold Graph level:
CC1C2CCCCC2CC2C3CCCC3CCC12

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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: 1.704

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Chemical structure download