Summary

IMPPAT Phytochemical identifier: IMPHY009242

Phytochemical name: Samarangenin A

Synonymous chemical names:
samarangenin a

External chemical identifiers:
CID:85131379

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)OC1C(C2c2c(O)cc(c3c2OC(C(C3)OC(=O)c2cc(Oc3c1cc(O)c(c3O)O)c(O)c(c2)O)c1cc(O)c(c(c1)O)O)O)O

InChI:
InChI=1S/C37H28O18/c38-12-5-16(40)25-22(6-12)52-35-14-7-21(45)30(48)32(50)36(14)53-23-4-11(3-20(44)29(23)47)37(51)54-24-8-13-15(39)9-17(41)26(27(25)31(35)49)34(13)55-33(24)10-1-18(42)28(46)19(43)2-10/h1-7,9,24,27,31,33,35,38-50H,8H2

InChIKey:
JENRLNPKDHPCHO-UHFFFAOYSA-N

DeepSMILES:
OcccO)ccc6)OCCC6ccO)cccc6OCCC6)OC=O)cccOcc%20ccO)cc6O))O)))))))cO)cc6)O)))))))))cccO)ccc6)O))O)))))))))O))))))O

Functional groups:
CO, cC(=O)OC, cO, cOC, cOc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2Cc3cccc(c3OC2c2ccccc2)C2CC(Oc3ccccc32)c2ccccc2Oc2cccc1c2

Scaffold Graph/Node level:
OC1OC2CC3CCCC(C4CC(OC5CCCCC54)C4CCCCC4OC4CCCC1C4)C3OC2C1CCCCC1

Scaffold Graph level:
CC1CC2CC3CCCC(C3CC2C2CCCCC2)C2CC(CC3CCCCC32)C2CCCCC2CC2CCCC1C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Biflavonoids and polyflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Gallotannins

NP-Likeness score: 1.891

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Chemical structure download