Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017918

Phytochemical name: Loroglossol

Synonymous chemical names:
Loroglossol

External chemical identifiers:
CID:CID_181684

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Chemical structure information

SMILES:
COc1cc(OC)c2-c3c(O)cccc3CCc2c1

InChI:
InChI=1S/C16H16O3/c1-18-12-8-11-7-6-10-4-3-5-13(17)15(10)16(11)14(9-12)19-2/h3-5,8-9,17H,6-7H2,1-2H3

InChIKey:
HCZUQCKKYRIEGM-UHFFFAOYSA-N

DeepSMILES:
COcccOC))c-ccO)cccc6CCc%10c%14

Functional groups:
cOC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCc1ccccc1-2

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: Benzenoids

ClassyFire Class: Phenanthrenes and derivatives

ClassyFire Subclass: Hydrophenanthrenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenanthrenoids

NP Classifier Class: Phenanthrenes

NP-Likeness score: 1.012

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Chemical structure download