Summary

IMPPAT Phytochemical identifier: IMPHY004513

Phytochemical name: Grandidentatin

Synonymous chemical names:
grandidentatin

External chemical identifiers:
CID:5281776, ChEMBL:CHEMBL3327187, ChEBI:5534, ZINC:ZINC000004098733

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2CCCC[C@@H]2O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O

InChI:
InChI=1S/C21H28O9/c22-11-16-18(26)19(27)20(21(29-16)28-15-4-2-1-3-14(15)24)30-17(25)10-7-12-5-8-13(23)9-6-12/h5-10,14-16,18-24,26-27H,1-4,11H2/b10-7+/t14-,15+,16+,18+,19-,20+,21+/m0/s1

InChIKey:
ZTMPDTJBTNGZJH-QMZLQNRASA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]CCCC[C@@H]6O))))))))[C@@H][C@H][C@@H]6O))O))OC=O)/C=C/cccccc6))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1CCCOC1OC1CCCCC1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CCCOC1OC1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCCCC1CC1CCCCC1

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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: 1.964

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Chemical structure download