Summary

IMPPAT Phytochemical identifier: IMPHY006791

Phytochemical name: Linderane

Synonymous chemical names:
linderane

External chemical identifiers:
CID:6915739, ChEMBL:CHEMBL1079723, ChEBI:6474, ZINC:ZINC000000898605, MolPort-005-945-803

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Chemical structure information

SMILES:
C/C/1=CCC[C@@]23O[C@H]3[C@H](c3c(C1)occ3C)OC2=O

InChI:
InChI=1S/C15H16O4/c1-8-4-3-5-15-13(19-15)12(18-14(15)16)11-9(2)7-17-10(11)6-8/h4,7,12-13H,3,5-6H2,1-2H3/b8-4+/t12-,13-,15-/m0/s1

InChIKey:
KBMSVODXFLAQNJ-DXGHHDSJSA-N

DeepSMILES:
C/C=CCC[C@]O[C@H]3[C@H]ccC%11)occ5C))))))OC6=O

Functional groups:
C/C=C(/C)C, C[C@]12O[C@H]1COC2=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2c3ccoc3CC=CCCC13OC23

Scaffold Graph/Node level:
OC1OC2C3CCOC3CCCCCC13OC23

Scaffold Graph level:
CC1CC2C3CCCC3CCCCCC13CC23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Dioxanes

ClassyFire Subclass: 1,4-dioxanes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Germacrane sesquiterpenoids

NP-Likeness score: 3.448

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Chemical structure download