Summary

IMPPAT Phytochemical identifier: IMPHY002040

Phytochemical name: Glomeratose A

Synonymous chemical names:
glomeratose a

External chemical identifiers:
CID:11972358, ZINC:ZINC000137744997, MolPort-046-836-804

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Chemical structure information

SMILES:
OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)OC)(CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C24H34O15/c1-33-12-6-11(7-13(34-2)21(12)35-3)4-5-16(28)37-22-18(30)15(9-26)38-24(22,10-27)39-23-20(32)19(31)17(29)14(8-25)36-23/h4-7,14-15,17-20,22-23,25-27,29-32H,8-10H2,1-3H3/b5-4+/t14-,15-,17-,18-,19+,20-,22+,23-,24+/m1/s1

InChIKey:
PQHNJDATPYXLIX-JKCNAQEDSA-N

DeepSMILES:
OC[C@H]O[C@@][C@H][C@@H]5O))OC=O)/C=C/cccOC))ccc6)OC)))OC)))))))))))CO))O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O

Functional groups:
CO, C[C@](C)(OC)O[C@H](C)OC, c/C=C/C(=O)OC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1CCOC1OC1CCCCO1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CCOC1OC1CCCCO1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCCC1CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Hydroxycinnamic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 1.582

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Chemical structure download