Summary

IMPPAT Phytochemical identifier: IMPHY007649

Phytochemical name: Angeloylgomisin H

Synonymous chemical names:
angeloylgomisin h

External chemical identifiers:
CID:26204131, ChEMBL:CHEMBL1092320, ZINC:ZINC000014692414, FDASRS:Y16R9MI4T6, SureChEMBL:SCHEMBL10040207, MolPort-006-668-590

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Chemical structure information

SMILES:
C/C=C(C(=O)Oc1c(OC)c(OC)cc2c1-c1c(cc(c(c1OC)OC)OC)C[C@]([C@H](C2)C)(C)O)/C

InChI:
InChI=1S/C28H36O8/c1-10-15(2)27(29)36-26-21-17(12-19(31-5)24(26)34-8)11-16(3)28(4,30)14-18-13-20(32-6)23(33-7)25(35-9)22(18)21/h10,12-13,16,30H,11,14H2,1-9H3/b15-10-/t16-,28-/m0/s1

InChIKey:
ZSAUXCVJDYCLRS-XSIRQHFTSA-N

DeepSMILES:
C/C=CC=O)OccOC))cOC))ccc6-cccccc6OC)))OC)))OC))))C[C@][C@H]C8)C))C)O)))))))))))))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCCCc1ccccc1-2

Scaffold Graph/Node level:
C1CCC2CCCCC2C2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C2CCCCC2C1

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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: Lignans

NP Classifier Class: Dibenzocyclooctadienes lignans

NP-Likeness score: 1.725

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Chemical structure download