Summary

IMPPAT Phytochemical identifier: IMPHY000470

Phytochemical name: Tamirin

Synonymous chemical names:
tamirin

External chemical identifiers:
CID:10106765, ChEMBL:CHEMBL363460, ZINC:ZINC000028460987

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Chemical structure information

SMILES:
C/C/1=C[C@@H](O)[C@H]2[C@H](CC(=C)C(=O)CC1)OC(=O)C2=C

InChI:
InChI=1S/C15H18O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,12-14,17H,2-5,7H2,1H3/b8-6+/t12-,13+,14+/m1/s1

InChIKey:
VHFDUPDINCLGLT-PMDFWAKSSA-N

DeepSMILES:
C/C=C[C@@H]O)[C@H][C@H]CC=C)C=O)CC%10)))))OC=O)C5=C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC2OC(=O)C(=C)C2CC=CCCC1=O

Scaffold Graph/Node level:
CC1CC2OC(O)C(C)C2CCCCCC1O

Scaffold Graph level:
CC1CCCCCC2C(CC1C)CC(C)C2C

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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: Germacrane sesquiterpenoids

NP-Likeness score: 3.136

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Chemical structure download