Summary

IMPPAT Phytochemical identifier: IMPHY013914

Phytochemical name: Dihydroreynosin

Synonymous chemical names:
dihydroreynosin

External chemical identifiers:
CID:189086, ChEMBL:CHEMBL272177, ZINC:ZINC000006066947

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Chemical structure information

SMILES:
C=C1CC[C@H]([C@]2([C@H]1[C@H]1OC(=O)[C@H]([C@@H]1CC2)C)C)O

InChI:
InChI=1S/C15H22O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h9-13,16H,1,4-7H2,2-3H3/t9-,10-,11+,12+,13-,15-/m0/s1

InChIKey:
JWBPWNWPEVPCMJ-DMLGPZFASA-N

DeepSMILES:
C=CCC[C@H][C@][C@H]6[C@H]OC=O)[C@H][C@@H]5CC9)))C))))))C))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2CCC3CC(=O)OC3C12

Scaffold Graph/Node level:
CC1CCCC2CCC3CC(O)OC3C12

Scaffold Graph level:
CC1CC2CCC3CCCC(C)C3C2C1

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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: Sesquiterpenoids

NP Classifier Class: Eudesmane sesquiterpenoids

NP-Likeness score: 3.534

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Chemical structure download