Summary

IMPPAT Phytochemical identifier: IMPHY010831

Phytochemical name: Heraclenin

Synonymous chemical names:
heraclenin, prangenin

External chemical identifiers:
CID:458010, ChEMBL:CHEMBL500034, ZINC:ZINC000000518797, FDASRS:G71S84CX12, MolPort-039-052-401

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Chemical structure information

SMILES:
O=c1ccc2c(o1)c(OC[C@H]1OC1(C)C)c1c(c2)cco1

InChI:
InChI=1S/C16H14O5/c1-16(2)11(21-16)8-19-15-13-10(5-6-18-13)7-9-3-4-12(17)20-14(9)15/h3-7,11H,8H2,1-2H3/t11-/m1/s1

InChIKey:
CTJZWFCPUDPLME-LLVKDONJSA-N

DeepSMILES:
O=ccccco6)cOC[C@H]OC3C)C))))))ccc6)cco5

Functional groups:
C[C@H]1OC1(C)C, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc3ccoc3c(OCC3CO3)c2o1

Scaffold Graph/Node level:
OC1CCC2CC3CCOC3C(OCC3CO3)C2O1

Scaffold Graph level:
CC1CCC2CC3CCCC3C(CCC3CC3)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Furanocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Furocoumarins

NP-Likeness score: 1.954

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Chemical structure download