Summary

IMPPAT Phytochemical identifier: IMPHY013618

Phytochemical name: Juniperolide

Synonymous chemical names:
juniperolide

External chemical identifiers:
CID:101552747, ZINC:ZINC000085887780

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Chemical structure information

SMILES:
O=C1C2=C[C@](O)(CC[C@@H]2[C@@]2([C@H]3[C@@H]1OC(=O)[C@@]3(C)CCC2)C)C(C)C

InChI:
InChI=1S/C20H28O4/c1-11(2)20(23)9-6-13-12(10-20)14(21)15-16-18(13,3)7-5-8-19(16,4)17(22)24-15/h10-11,13,15-16,23H,5-9H2,1-4H3/t13-,15+,16+,18+,19-,20+/m0/s1

InChIKey:
UGRRLQKVGXWATD-UYGWLRSGSA-N

DeepSMILES:
O=CC=C[C@]O)CC[C@@H]6[C@@][C@H][C@@H]%10OC=O)[C@@]5C)CCC9))))))))C)))))CC)C

Functional groups:
CC=C(C)C(C)=O, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2C(=O)C3=CCCCC3C3CCCC1C23

Scaffold Graph/Node level:
OC1OC2C(O)C3CCCCC3C3CCCC1C32

Scaffold Graph level:
CC1CC2C(C)C3CCCCC3C3CCCC1C23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Abietane diterpenoids

NP-Likeness score: 3.057

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Chemical structure download