Summary

IMPPAT Phytochemical identifier: IMPHY001343

Phytochemical name: Nodosin

Synonymous chemical names:
nodosin

External chemical identifiers:
CID:10248089, ChEMBL:CHEMBL510160, ChEBI:70379, ZINC:ZINC000038423106, MolPort-035-705-900

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Chemical structure information

SMILES:
C=C1[C@@H]2C[C@H]([C@@H]3[C@](C1=O)(C2)C(=O)O[C@@H]1[C@]23CO[C@H]([C@@H]2C(CC1)(C)C)O)O

InChI:
InChI=1S/C20H26O6/c1-9-10-6-11(21)13-19(7-10,15(9)22)17(24)26-12-4-5-18(2,3)14-16(23)25-8-20(12,13)14/h10-14,16,21,23H,1,4-8H2,2-3H3/t10-,11-,12+,13-,14-,16-,19+,20+/m1/s1

InChIKey:
WZYJEEIAFBHYJS-SONIPUFESA-N

DeepSMILES:
C=C[C@@H]C[C@H][C@@H][C@]C7=O))C6)C=O)O[C@@H][C@@]6CO[C@H][C@@H]5CCC9))C)C)))O))))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)C23CC1CCC2C12COCC1CCCC2OC3=O

Scaffold Graph/Node level:
CC1C2CCC3C45COCC4CCCC5OC(O)C3(C2)C1O

Scaffold Graph level:
CC1C2CCC3C45CCCC4CCCC5CC(C)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: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Secokaurane diterpenoids

NP-Likeness score: 4.013

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Chemical structure download