Summary

IMPPAT Phytochemical identifier: IMPHY011450

Phytochemical name: Inophyllum E

Synonymous chemical names:
inophyllolide, inophyllum e

Chemical structure information

SMILES:
C[C@H]1Oc2c3C=CC(Oc3c3c(c2C(=O)[C@H]1C)oc(=O)cc3c1ccccc1)(C)C

InChI:
InChI=1S/C25H22O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14H,1-4H3/t13-,14+/m0/s1

InChIKey:
YRHQANFINIANSK-UONOGXRCSA-N

DeepSMILES:
C[C@H]OccC=CCOc6ccc%10C=O)[C@H]%14C))))oc=O)cc6cccccc6))))))))))))))C)C

Functional groups:
c=O, cC(C)=O, cC=CC, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCOc2c3c(c4c(-c5ccccc5)cc(=O)oc4c21)OCC=C3

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)C2C3OCCCC3C3OCCC(O)C3C2O1

Scaffold Graph level:
CC1CC(C2CCCCC2)C2C3CCCCC3C3CCCC(C)C3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Neoflavonoids

ClassyFire Subclass: Prenylated neoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Pyranocoumarins

NP-Likeness score: 2.067

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Chemical structure download