Summary

IMPPAT Phytochemical identifier: IMPHY002702

Phytochemical name: Prasanthaline

Synonymous chemical names:
prasanthaline

External chemical identifiers:
CID:14213835

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Chemical structure information

SMILES:
COc1cc(ccc1OC)CC(/C(=C/c1ccc2c(c1)OCO2)/COC(=O)C)COC(=O)C

InChI:
InChI=1S/C25H28O8/c1-16(26)30-13-20(9-18-5-7-22(28-3)24(11-18)29-4)21(14-31-17(2)27)10-19-6-8-23-25(12-19)33-15-32-23/h5-8,10-12,20H,9,13-15H2,1-4H3/b21-10+

InChIKey:
QBKCYLIJKLGCQD-UFFVCSGVSA-N

DeepSMILES:
COcccccc6OC)))))CC/C=C/cccccc6)OCO5)))))))))/COC=O)C)))))COC=O)C

Functional groups:
COC(C)=O, c/C=C(/C)C, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=Cc1ccc2c(c1)OCO2)CCc1ccccc1

Scaffold Graph/Node level:
C1CCC(CCCCC2CCC3OCOC3C2)CC1

Scaffold Graph level:
C1CCC(CCCCC2CCC3CCCC3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Neolignans

NP-Likeness score: 0.368

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Chemical structure download