Summary

IMPPAT Phytochemical identifier: IMPHY012572

Phytochemical name: Heterophylliin A

Synonymous chemical names:
heterophylliin a

External chemical identifiers:
CID:471120, ChEBI:167703, SureChEMBL:SCHEMBL12824705

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Chemical structure information

SMILES:
OC1C(OC2C(C1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1-c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O

InChI:
InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)55-29-27(47)34(56-31(49)9-3-14(37)22(42)15(38)4-9)53-18-7-52-32(50)10-5-16(39)23(43)25(45)19(10)20-11(33(51)54-28(18)29)6-17(40)24(44)26(20)46/h1-6,18,27-29,34-47H,7H2

InChIKey:
NLDMNSXOCDLTTB-UHFFFAOYSA-N

DeepSMILES:
OCCOCCC6OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6-ccC=O)OC%15)))cccc6O))O))O))))))O))O))))))))))OC=O)cccO)ccc6)O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC(OC(=O)c2ccccc2)C2OC(=O)c3ccccc3-c3ccccc3C(=O)OCC2O1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CC(OC(O)C2CCCCC2)C2OC(O)C3CCCCC3C3CCCCC3C(O)OCC2O1)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2CCC(C)C3CCCCC3C3CCCCC3C(C)CC2C(CC(C)C2CCCCC2)C1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Tannins

ClassyFire Subclass: Hydrolyzable tannins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Gallotannins

NP-Likeness score: 1.298

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Chemical structure download