Summary

IMPPAT Phytochemical identifier: IMPHY000621

Phytochemical name: Rishitin

Synonymous chemical names:
rishitin

External chemical identifiers:
CID:108064, ChEBI:8870, ZINC:ZINC000004098296, FDASRS:FQY1K3HR10, SureChEMBL:SCHEMBL1840048

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Chemical structure information

SMILES:
CC(=C)[C@@H]1CCC2=C(C1)[C@H](C)[C@H]([C@@H](C2)O)O

InChI:
InChI=1S/C14H22O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h9-10,13-16H,1,4-7H2,2-3H3/t9-,10+,13+,14+/m0/s1

InChIKey:
XSCYYIVXGBKTOC-GZZJDILISA-N

DeepSMILES:
CC=C)[C@@H]CCC=CC6)[C@H]C)[C@H][C@@H]C6)O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2=C(C1)CCCC2

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Alcohols and polyols

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Noreudesmane sesquiterpenoids

NP-Likeness score: 2.527

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Chemical structure download