Summary

IMPPAT Phytochemical identifier: IMPHY002374

Phytochemical name: Isonarthogenin

Synonymous chemical names:
isonarthogenin

Chemical structure information

SMILES:
COc1cccc2c1oc(c2)C(=O)C1=C(O)C(=O)N(C1c1ccc(cc1)O)c1nc(c(s1)C(=O)C)C

InChI:
InChI=1S/C26H20N2O7S/c1-12-24(13(2)29)36-26(27-12)28-20(14-7-9-16(30)10-8-14)19(22(32)25(28)33)21(31)18-11-15-5-4-6-17(34-3)23(15)35-18/h4-11,20,30,32H,1-3H3

InChIKey:
SDSGTLDQZGXZMP-UHFFFAOYSA-N

DeepSMILES:
COcccccc6occ5)C=O)C=CO)C=O)NC5cccccc6))O))))))cnccs5)C=O)C)))C

Functional groups:
cC(=O)C1=C(O)C(=O)N(c)C1, cC(C)=O, cO, cOC, cnc, coc, csc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C1=CC(=O)N(c2nccs2)C1c1ccccc1)c1cc2ccccc2o1

Scaffold Graph/Node level:
OC(C1CC2CCCCC2O1)C1CC(O)N(C2NCCS2)C1C1CCCCC1

Scaffold Graph level:
CC1CC(C(C)C2CC3CCCCC3C2)C(C2CCCCC2)C1C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyrrolines

ClassyFire Subclass: Phenylpyrrolines

NP-Likeness score: -1.049

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Chemical structure download