Summary

IMPPAT Phytochemical identifier: IMPHY012558

Phytochemical name: Trichocarpin

Synonymous chemical names:
trichocarpin

External chemical identifiers:
CID:442989, ChEBI:9687, ZINC:ZINC000004098882, SureChEMBL:SCHEMBL7781046

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2C(=O)OCc2ccccc2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C20H22O9/c21-9-15-16(23)17(24)18(25)20(29-15)28-14-7-6-12(22)8-13(14)19(26)27-10-11-4-2-1-3-5-11/h1-8,15-18,20-25H,9-10H2/t15-,16-,17+,18-,20-/m1/s1

InChIKey:
QJWRHLSORLOREK-BFMVXSJESA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6C=O)OCcccccc6)))))))))))O))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCc1ccccc1)c1ccccc1OC1CCCCO1

Scaffold Graph/Node level:
OC(OCC1CCCCC1)C1CCCCC1OC1CCCCO1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCCCC1CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: 1.145

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Chemical structure download