Summary

IMPPAT Phytochemical identifier: IMPHY008745

Phytochemical name: Reynosin

Synonymous chemical names:
reynosin

External chemical identifiers:
CID:482788, ChEMBL:CHEMBL272178, ChEBI:540787, ZINC:ZINC000006491310, FDASRS:N26569L9V4, SureChEMBL:SCHEMBL1683362, MolPort-019-937-239

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Chemical structure information

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

InChI:
InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12+,13-,15-/m0/s1

InChIKey:
FKBUODICGDOIGB-PFFFPCNUSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCC1CCCC(=C)C12

Scaffold Graph/Node level:
CC1CCCC2CCC3C(C)C(O)OC3C12

Scaffold Graph level:
CC1CC2C(CCC3CCCC(C)C32)C1C

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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, Germacrane sesquiterpenoids

NP-Likeness score: 3.748

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Chemical structure download