Summary

IMPPAT Phytochemical identifier: IMPHY000708

Phytochemical name: hedychilactone A

Synonymous chemical names:
hedychilactone a

External chemical identifiers:
CID:10041596, ChEMBL:CHEMBL205885, ZINC:ZINC000014486426

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Chemical structure information

SMILES:
C=C1[C@@H](O)C[C@@H]2[C@]([C@H]1C/C=C/1CCOC1=O)(C)CCCC2(C)C

InChI:
InChI=1S/C20H30O3/c1-13-15(7-6-14-8-11-23-18(14)22)20(4)10-5-9-19(2,3)17(20)12-16(13)21/h6,15-17,21H,1,5,7-12H2,2-4H3/b14-6+/t15-,16-,17-,20+/m0/s1

InChIKey:
NTDYMFJJFRUEDG-LAABLSLUSA-N

DeepSMILES:
C=C[C@@H]O)C[C@@H][C@][C@H]6C/C=CCCOC5=O)))))))))C)CCCC6C)C

Functional groups:
C/C=C1CCOC1=O, C=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CCCCC2C1CC=C1CCOC1=O

Scaffold Graph/Node level:
CC1CCC2CCCCC2C1CCC1CCOC1O

Scaffold Graph level:
CC1CCCC1CCC1C(C)CCC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

ClassyFire Subclass: Gamma butyrolactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Labdane diterpenoids, Norlabdane diterpenoids

NP-Likeness score: 3.3

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Chemical structure download