Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015199

Phytochemical name: Gravacridonediol methyl ether

Synonymous chemical names:
Gravacridonediol monomethyl ether

External chemical identifiers:
CID:CID_5317837, ChEMBL:CHEMBL560820, ChEBI:CHEBI:169842

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Chemical structure information

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

InChI:
InChI=1S/C20H21NO5/c1-20(24,10-25-3)16-8-12-15(26-16)9-14(22)17-18(12)21(2)13-7-5-4-6-11(13)19(17)23/h4-7,9,16,22,24H,8,10H2,1-3H3

InChIKey:
YYTVGIBSAJVHGD-UHFFFAOYSA-N

DeepSMILES:
COCCCOccC5)cccc6)O))c=O)ccn6C))cccc6)))))))))))))O)C

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

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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: 1.673

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Chemical structure download