Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007713

Phytochemical name: Cryptocaryalactone

Synonymous chemical names:
cryptocaryalactone

External chemical identifiers:
CID:CID_11808267

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Chemical structure information

SMILES:
CC(=O)O[C@@H](C[C@H]1CC=CC(=O)O1)/C=C/c1ccccc1

InChI:
InChI=1S/C17H18O4/c1-13(18)20-16(11-10-14-6-3-2-4-7-14)12-15-8-5-9-17(19)21-15/h2-7,9-11,15-16H,8,12H2,1H3/b11-10+/t15-,16-/m1/s1

InChIKey:
TYMKVQRXYUDCIH-NUPWCOBBSA-N

DeepSMILES:
CC=O)O[C@@H]C[C@H]CC=CC=O)O6)))))))/C=C/cccccc6

Functional groups:
CC(=O)OC, O=C1C=CCCO1, c/C=C/C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC(CCC=Cc2ccccc2)O1

Scaffold Graph/Node level:
OC1CCCC(CCCCC2CCCCC2)O1

Scaffold Graph level:
CC1CCCC(CCCCC2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Styrenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Styrylpyrones

NP Classifier Class: Kavalactones and derivatives

NP-Likeness score: 2.163

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Chemical structure download