Summary

IMPPAT Phytochemical identifier: IMPHY014559

Phytochemical name: Trijugin B

Synonymous chemical names:
trijugin b, trijugins b

External chemical identifiers:
CID:101519186

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Chemical structure information

SMILES:
C/C=C(/C(=O)O[C@H]1/C(=C/CC[C@@]2([C@H]([C@H]([C@H]([C@@H]1OC(=O)C)C(C)C)OC(=O)C)O2)C)/C)C

InChI:
InChI=1S/C24H36O7/c1-9-14(4)23(27)30-19-15(5)11-10-12-24(8)22(31-24)21(29-17(7)26)18(13(2)3)20(19)28-16(6)25/h9,11,13,18-22H,10,12H2,1-8H3/b14-9+,15-11+/t18-,19-,20-,21-,22-,24+/m0/s1

InChIKey:
VAHXUPCHSREXPT-BVKDGEHZSA-N

DeepSMILES:
C/C=C/C=O)O[C@H]/C=C/CC[C@@][C@H][C@H][C@H][C@@H]%10OC=O)C))))CC)C)))OC=O)C))))O3))C)))))/C)))))C

Functional groups:
C/C=C(C)C, C/C=C(C)C(=O)OC, CC(=O)OC, C[C@@]1(C)O[C@H]1C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCC2OC2CCCC1

Scaffold Graph/Node level:
C1CCCCC2OC2CCC1

Scaffold Graph level:
C1CCCCC2CC2CCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Germacrane sesquiterpenoids

NP-Likeness score: 2.71

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Chemical structure download