Summary

IMPPAT Phytochemical identifier: IMPHY005755

Phytochemical name: Gravacridonetriol

Synonymous chemical names:
gravacridonetriol, gravacridontriol

External chemical identifiers:
CID:21586648, ChEMBL:CHEMBL556882, ChEBI:169444

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Chemical structure information

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

InChI:
InChI=1S/C19H19NO6/c1-20-12-5-3-2-4-10(12)18(24)16-13(23)7-14-11(17(16)20)6-15(26-14)19(25,8-21)9-22/h2-5,7,15,21-23,25H,6,8-9H2,1H3

InChIKey:
GJDBWKOONRHBIM-UHFFFAOYSA-N

DeepSMILES:
OCCCOccC5)cccc6)O))c=O)ccn6C))cccc6)))))))))))))CO))O

Functional groups:
CO, c=O, cO, cOC, 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: 1.788

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Chemical structure download