Summary

IMPPAT Phytochemical identifier: IMPHY000455

Phytochemical name: 5-Epidihydroyashabushiketol

Synonymous chemical names:
5-epidihydroyashabushiketol

Chemical structure information

SMILES:
O[C@@H](CC(=O)CCc1ccccc1)CCc1ccccc1

InChI:
InChI=1S/C19H22O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-10,18,20H,11-15H2/t18-/m1/s1

InChIKey:
CCNKTMMNRPJQHV-GOSISDBHSA-N

DeepSMILES:
O[C@@H]CC=O)CCcccccc6))))))))))CCcccccc6

Functional groups:
CC(C)=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCCCc1ccccc1)CCc1ccccc1

Scaffold Graph/Node level:
OC(CCCCC1CCCCC1)CCC1CCCCC1

Scaffold Graph level:
CC(CCCCC1CCCCC1)CCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Diarylheptanoids

ClassyFire Subclass: Linear diarylheptanoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Diarylheptanoids

NP Classifier Class: Linear diarylheptanoids

NP-Likeness score: 0.946

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Chemical structure download