Summary

IMPPAT Phytochemical identifier: IMPHY003854

Phytochemical name: Tomentosin

Synonymous chemical names:
tomentosin

External chemical identifiers:
CID:155173, ChEMBL:CHEMBL1164483, ChEBI:9631, ZINC:ZINC000004098195, SureChEMBL:SCHEMBL12476412

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Chemical structure information

SMILES:
CC(=O)CCC1=CC[C@H]2[C@@H](C[C@@H]1C)OC(=O)C2=C

InChI:
InChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9,13-14H,3-5,7-8H2,1-2H3/t9-,13+,14+/m0/s1

InChIKey:
AVFIYMSJDDGDBQ-CUOATXAZSA-N

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

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

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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: 2.789

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Chemical structure download