Summary

IMPPAT Phytochemical identifier: IMPHY000216

Phytochemical name: Retene

Synonymous chemical names:
retene

External chemical identifiers:
CID:10222, ZINC:ZINC000001628335, FDASRS:0W2D2E1P9Q, SureChEMBL:SCHEMBL596870

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Chemical structure information

SMILES:
CC(c1ccc2c(c1)ccc1c2cccc1C)C

InChI:
InChI=1S/C18H18/c1-12(2)14-7-10-17-15(11-14)8-9-16-13(3)5-4-6-18(16)17/h4-12H,1-3H3

InChIKey:
NXLOLUFNDSBYTP-UHFFFAOYSA-N

DeepSMILES:
CCcccccc6)cccc6cccc6C))))))))))))))C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)ccc1ccccc12

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenanthrenoids

NP Classifier Class: Phenanthrenes

NP-Likeness score: -0.17

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Chemical structure download