Summary

IMPPAT Phytochemical identifier: IMPHY013248

Phytochemical name: 4H-Tomentosin

Synonymous chemical names:
tomentosin, 4h-

External chemical identifiers:
CID:15109105, ChEMBL:CHEMBL1912056

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Chemical structure information

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

InChI:
InChI=1S/C15H22O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9-10,13-14,16H,3-5,7-8H2,1-2H3/t9-,10?,13+,14+/m0/s1

InChIKey:
KQEADOUDJYBGFC-AIHGEPKZSA-N

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

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

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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: 3.067

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Chemical structure download