Summary

IMPPAT Phytochemical identifier: IMPHY005608

Phytochemical name: Xanthatin

Synonymous chemical names:
xanthatin

External chemical identifiers:
CID:5281511, ChEMBL:CHEMBL404466, ChEBI:10058, ZINC:ZINC000004098225, FDASRS:298X1N12LS, MolPort-039-052-387

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Chemical structure information

SMILES:
CC(=O)/C=C/C1=CC[C@H]2[C@H](C[C@@H]1C)OC(=O)C2=C

InChI:
InChI=1S/C15H18O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,13-14H,3,7-8H2,1-2H3/b5-4+/t9-,13+,14-/m0/s1

InChIKey:
RBRPTFMVULVGIC-ZTIIIDENSA-N

DeepSMILES:
CC=O)/C=C/C=CC[C@H][C@H]C[C@@H]7C)))OC=O)C5=C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CCC=CCC12

Scaffold Graph/Node level:
CC1C(O)OC2CCCCCC21

Scaffold Graph level:
CC1CC2CCCCCC2C1C

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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: 3.022

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Chemical structure download