Summary

IMPPAT Phytochemical identifier: IMPHY002175

Phytochemical name: 4,5-Dihydroniveusin A

Synonymous chemical names:
4,5-dihydroniveusin a

External chemical identifiers:
CID:101637361, ChEBI:175970

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Chemical structure information

SMILES:
OCC1C[C@H]2OC(=O)C(=C)[C@H]2[C@@H](C[C@]2(O[C@]1(O)C[C@@H]2O)C)OC(=O)/C(=CC)/C

InChI:
InChI=1S/C20H28O8/c1-5-10(2)17(23)27-14-7-19(4)15(22)8-20(25,28-19)12(9-21)6-13-16(14)11(3)18(24)26-13/h5,12-16,21-22,25H,3,6-9H2,1-2,4H3/b10-5-/t12?,13-,14-,15+,16-,19-,20-/m1/s1

InChIKey:
SNUZCOSRHAIVKC-KABXGVFYSA-N

DeepSMILES:
OCCC[C@H]OC=O)C=C)[C@H]5[C@@H]C[C@]O[C@]%12O)C[C@@H]5O)))))C)))OC=O)/C=CC))/C

Functional groups:
C/C=C(/C)C(=O)OC, C=C1CCOC1=O, CO, C[C@](C)(O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CCC3CCC(CCC12)O3

Scaffold Graph/Node level:
CC1C(O)OC2CCC3CCC(CCC21)O3

Scaffold Graph level:
CC1CC2CCC3CCC(CCC2C1C)C3

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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: Sesquiterpenoids

NP Classifier Class: Germacrane sesquiterpenoids

NP-Likeness score: 3.333

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Chemical structure download