Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007647

Phytochemical name: Trichodesmin

Synonymous chemical names:
trichodesmin

Chemical structure information

SMILES:
Clc1ccc(cc1)c1ccc(c(c1)Cl)O

InChI:
InChI=1S/C12H8Cl2O/c13-10-4-1-8(2-5-10)9-3-6-12(15)11(14)7-9/h1-7,15H

InChIKey:
UHKLHHYQCUBQDI-UHFFFAOYSA-N

DeepSMILES:
Clcccccc6))cccccc6)Cl))O

Functional groups:
cCl, cO

Link to spectral information:
MSBNK-RIKEN_NPDepo-NGA02056, MSBNK-RIKEN_NPDepo-NGA02055, MSBNK-RIKEN_NPDepo-NGA02054, MSBNK-RIKEN_NPDepo-NGA02053, MSBNK-RIKEN_NPDepo-CB000044

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(-c2ccccc2)cc1

Scaffold Graph/Node level:
C1CCC(C2CCCCC2)CC1

Scaffold Graph level:
C1CCC(C2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Biphenyls and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -0.498

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Chemical structure download