Summary

IMPPAT Phytochemical identifier: IMPHY003155

Phytochemical name: Effusanin E

Synonymous chemical names:
effusanin e

External chemical identifiers:
CID:24721137

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Chemical structure information

SMILES:
C=C1[C@@H]2C[C@H]([C@@H]3[C@](C1=O)(C2)[C@]1(O)OC[C@@]23[C@@H](O)CCC([C@H]2[C@@H]1O)(C)C)O

InChI:
InChI=1S/C20H28O6/c1-9-10-6-11(21)13-18-8-26-20(25,19(13,7-10)15(9)23)16(24)14(18)17(2,3)5-4-12(18)22/h10-14,16,21-22,24-25H,1,4-8H2,2-3H3/t10-,11-,12+,13+,14-,16+,18+,19+,20-/m1/s1

InChIKey:
HLVWYILWVYNUAJ-LBQBBFOZSA-N

DeepSMILES:
C=C[C@@H]C[C@H][C@@H][C@]C7=O))C6)[C@]O)OC[C@]6[C@@H]O)CCC[C@H]6[C@@H]%10O)))C)C)))))))))))O

Functional groups:
C=C(C)C(C)=O, CO, CO[C@](C)(C)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)C23CC1CCC2C12CCCCC1CC3OC2

Scaffold Graph/Node level:
CC1C2CCC3C45CCCCC4CC(OC5)C3(C2)C1O

Scaffold Graph level:
CC1C2CCC3C45CCCCC4CC(CC5)C3(C2)C1C

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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: Kaurane and Phyllocladane diterpenoids

NP-Likeness score: 4.056

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Chemical structure download