Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015268

Phytochemical name: Sageone

Synonymous chemical names:
Sageone, sageone

External chemical identifiers:
CID:CID_6481824, ChEMBL:CHEMBL2376098, ChEBI:CHEBI:174876, ZINC:ZINC000013335591, SureChEMBL:SCHEMBL13423513

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Chemical structure information

SMILES:
O=C1CCC(C2=C1c1c(CC2)cc(c(c1O)O)C(C)C)(C)C

InChI:
InChI=1S/C19H24O3/c1-10(2)12-9-11-5-6-13-16(15(11)18(22)17(12)21)14(20)7-8-19(13,3)4/h9-10,21-22H,5-8H2,1-4H3

InChIKey:
NPQAMUFQEFLLCY-UHFFFAOYSA-N

DeepSMILES:
O=CCCCC=C6ccCC6))cccc6O))O))CC)C))))))))C)C

Functional groups:
cC(=C(C)C)C(=O)C, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC2=C1c1ccccc1CC2

Scaffold Graph/Node level:
OC1CCCC2CCC3CCCCC3C12

Scaffold Graph level:
CC1CCCC2CCC3CCCCC3C12

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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: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Icetexane diterpenoids

NP-Likeness score: 1.601

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Chemical structure download