Summary

IMPPAT Phytochemical identifier: IMPHY000977

Phytochemical name: Adifoline

Synonymous chemical names:
adifoline

External chemical identifiers:
CID:441972, ChEBI:2488, ZINC:ZINC000030726744

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Chemical structure information

SMILES:
COC(=O)C1=CO[C@@H]([C@H]2[C@@H]1Cc1nc(cc3c1n([C@@H]2C)c1c3cc(cc1)O)C(=O)O)O

InChI:
InChI=1S/C22H20N2O7/c1-9-18-12(14(21(28)30-2)8-31-22(18)29)6-15-19-13(7-16(23-15)20(26)27)11-5-10(25)3-4-17(11)24(9)19/h3-5,7-9,12,18,22,25,29H,6H2,1-2H3,(H,26,27)/t9-,12-,18-,22+/m1/s1

InChIKey:
DJWXVEDJWPDUBQ-DEALGVFLSA-N

DeepSMILES:
COC=O)C=CO[C@@H][C@H][C@@H]6Ccncccc6n[C@@H]%11C))cc5cccc6))O)))))))))C=O)O))))))))O

Functional groups:
COC(=O)C1=CO[C@H](O)CC1, cC(=O)O, cO, cn(c)C, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2Cc3nccc4c5ccccc5n(c34)CC2CO1

Scaffold Graph/Node level:
C1CCC2C(C1)C1CCNC3CC4CCOCC4CN2C31

Scaffold Graph level:
C1CCC2CC3C4CCCCC4C4CCCC(CC2C1)C43

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Akageran and related alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 1.227

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Chemical structure download