Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006170

Phytochemical name: Grosheimin

Synonymous chemical names:
Grosheimin, grosshemin, grossheimin, Grosshemin, grosheimin

External chemical identifiers:
CID:CID_442256, ChEMBL:CHEMBL271958, ChEBI:CHEBI:5547, ZINC:ZINC000004026870, FDASRS:ML3SLU81RH, SureChEMBL:SCHEMBL1711489

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Chemical structure information

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

InChI:
InChI=1S/C15H18O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7,9,11-14,17H,1,3-5H2,2H3/t7-,9+,11+,12+,13-,14-/m1/s1

InChIKey:
YGMIBVIKXJJQQJ-MSOSQAFRSA-N

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

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

Link to spectral information:
MSBNK-RIKEN_NPDepo-CB000436, MSBNK-RIKEN_NPDepo-NGA00481, MSBNK-RIKEN_NPDepo-NGA00483, MSBNK-RIKEN_NPDepo-NGA00484, MSBNK-RIKEN_NPDepo-NGA00482

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2C(=C)C(=O)OC2C2CC(=O)CC12

Scaffold Graph/Node level:
CC1CCC2C(C)C(O)OC2C2CC(O)CC12

Scaffold Graph level:
CC1CC2C(C)CCC3C(C)C(C)CC3C2C1

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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: Guaiane sesquiterpenoids

NP-Likeness score: 3.327

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Chemical structure download