Summary

IMPPAT Phytochemical identifier: IMPHY005871

Phytochemical name: Bassianin

Synonymous chemical names:
bassianin, bassianin (yielding bassic acid arabinose,glucose, rhamnose, xylose, protobassic acid)

External chemical identifiers:
CID:54714264

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Chemical structure information

SMILES:
CCC(/C=C(/C=C/C=C/C(=O)c1c(O)c(cn(c1=O)O)c1ccc(cc1)O)C)C

InChI:
InChI=1S/C23H25NO5/c1-4-15(2)13-16(3)7-5-6-8-20(26)21-22(27)19(14-24(29)23(21)28)17-9-11-18(25)12-10-17/h5-15,25,27,29H,4H2,1-3H3/b7-5+,8-6+,16-13+

InChIKey:
LJUJZTYMRBJWDZ-ZDNNFFFZSA-N

DeepSMILES:
CCC/C=C/C=C/C=C/C=O)ccO)ccnc6=O))O)))cccccc6))O)))))))))))))C)))C

Functional groups:
c=O, cC(=O)/C=C/C=C/C(C)=C/C, cO, cn(c)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc(-c2ccccc2)c[nH]1

Scaffold Graph/Node level:
OC1CCC(C2CCCCC2)CN1

Scaffold Graph level:
CC1CCC(C2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyridines and derivatives

ClassyFire Subclass: Phenylpyridines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Nicotinic acid alkaloids

NP Classifier Class: Pyridine alkaloids

NP-Likeness score: 1.607

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Chemical structure download