Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009914

Phytochemical name: Garuganin III

Synonymous chemical names:
Garuganin III, garuganin iii

External chemical identifiers:
CID:CID_10992231, ZINC:ZINC000136323829

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Chemical structure information

SMILES:
CO/C/1=C/C(=O)CCc2ccc(Oc3cc(CC1)cc(OC)c3OC)cc2

InChI:
InChI=1S/C22H24O5/c1-24-19-11-7-16-12-20(25-2)22(26-3)21(13-16)27-18-9-5-15(6-10-18)4-8-17(23)14-19/h5-6,9-10,12-14H,4,7-8,11H2,1-3H3/b19-14+

InChIKey:
PUHXYUWAJNNZST-XMHGGMMESA-N

DeepSMILES:
CO/C=C/C=O)CCccccOcccCC\%15))ccOC))c6OC)))))))))cc6

Functional groups:
CO/C(=C/C(=O)C)C, cOc, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCCc2cccc(c2)Oc2ccc(cc2)CC1

Scaffold Graph/Node level:
OC1CCCCC2CCCC(C2)OC2CCC(CC1)CC2

Scaffold Graph level:
CC1CCCCC2CCCC(C2)CC2CCC(CC1)CC2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Diarylheptanoids

ClassyFire Subclass: Cyclic diarylheptanoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Diarylheptanoids

NP Classifier Class: Diarylether type diarylheptanoids

NP-Likeness score: 2.048

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Chemical structure download