Summary

IMPPAT Phytochemical identifier: IMPHY005063

Phytochemical name: Gomisin D

Synonymous chemical names:
gomisin d

External chemical identifiers:
CID:5317799, ChEMBL:CHEMBL2386340, ZINC:ZINC000070454391, MolPort-039-339-121

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Chemical structure information

SMILES:
COc1c(OC)cc2c(-c3c4cc5c(c3OC[C@H]([C@@](C(=O)O[C@@H]2[C@@](C)(O)[C@H](C4)C)(C)O)C)OCO5)c1OC

InChI:
InChI=1S/C28H34O10/c1-13-8-15-9-18-22(37-12-36-18)24-19(15)20-16(10-17(32-5)21(33-6)23(20)34-7)25(27(13,3)30)38-26(29)28(4,31)14(2)11-35-24/h9-10,13-14,25,30-31H,8,11-12H2,1-7H3/t13-,14+,25-,27-,28+/m0/s1

InChIKey:
VLLFEMVDMFTBHG-KMIFWYFFSA-N

DeepSMILES:
COccOC))ccc-cccccc6OC[C@H][C@@]C=O)O[C@@H]%15[C@@]C)O)[C@H]C%15)C))))))C)O))C)))))OCO5))))))))c6OC

Functional groups:
CO, COC(C)=O, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCOc2c3c(cc4c2-c2ccccc2C(CCC4)O1)OCO3

Scaffold Graph/Node level:
OC1CCCOC2C3OCOC3CC3CCCC(O1)C1CCCCC1C32

Scaffold Graph level:
CC1CCCCC2C3CCCC3CC3CCCC(C1)C1CCCCC1C32

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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: 2.065

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Chemical structure download