Summary

IMPPAT Phytochemical identifier: IMPHY010702

Phytochemical name: 1-Methoxy-4,5-dihydroniveusin A

Synonymous chemical names:
1-methoxy-4,5-dihydroniveusin a

Chemical structure information

SMILES:
CO[C@H]1CC2(OC1(C)C[C@@H](OC(=O)/C(=C/C)/C)[C@@H]1[C@@H](/C=C2/CO)OC(=O)C1=C)O

InChI:
InChI=1S/C21H28O8/c1-6-11(2)18(23)28-15-8-20(4)16(26-5)9-21(25,29-20)13(10-22)7-14-17(15)12(3)19(24)27-14/h6-7,14-17,22,25H,3,8-10H2,1-2,4-5H3/b11-6+,13-7-/t14-,15-,16+,17+,20?,21?/m1/s1

InChIKey:
HLEQIALHIWJEKM-VYSCBQOFSA-N

DeepSMILES:
CO[C@H]CCOC5C)C[C@@H]OC=O)/C=C/C))/C))))[C@@H][C@@H]/C=C9/CO))))OC=O)C5=C))))))))))O

Functional groups:
C/C=C(C)C(=O)OC, C=C1CCOC1=O, CO, COC, COC(C)(O)/C(C)=CC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C=CC3CCC(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: 3.399

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Chemical structure download