Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004146

Phytochemical name: 6,11-dihydroxy-3,3-dimethyl-12H-pyrano[2,3-c]acridin-7-one

Synonymous chemical names:
atalaphyllidine, atolaphyllidine

External chemical identifiers:
CID:CID_5479542, ChEMBL:CHEMBL452220, ZINC:ZINC000005963545

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Chemical structure information

SMILES:
Oc1cc2OC(C)(C)C=Cc2c2c1c(=O)c1c([nH]2)c(O)ccc1

InChI:
InChI=1S/C18H15NO4/c1-18(2)7-6-9-13(23-18)8-12(21)14-16(9)19-15-10(17(14)22)4-3-5-11(15)20/h3-8,20-21H,1-2H3,(H,19,22)

InChIKey:
QMIBOFBCPAGGAC-UHFFFAOYSA-N

DeepSMILES:
OcccOCC)C)C=Cc6cc%10c=O)cc[nH]6)cO)ccc6

Functional groups:
cO, cOC, cC=CC, c=O, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2[nH]c2c3c(ccc12)OCC=C3

Scaffold Graph/Node level:
OC1C2CCCCC2NC2C3CCCOC3CCC12

Scaffold Graph level:
CC1C2CCCCC2CC2C3CCCCC3CCC12

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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: 2.317

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Chemical structure download