Wikidata:Dataset Imports/The chemical constituents Aromatic Ginger

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Constituents of Aromatic Ginger (Kaempferia galanga) in their common chemical name and Simplified Molecular Line Entry Input (SMILES). This was abstracted from the knowledge graph Global-Chem.

Reference: https://www.frontiersin.org/articles/10.3389/fphar.2021.675350/full

Terpenoids
[edit]
Chemical Name SMILES
3-caren-5-one CC1=CC(=O)C2C(C1)C2(C)C
(3r,4r,6s)-3,6-Dihydroxy-1-menthene CC1=C[C@@H]([C@H](C[C@@H]1O)C(C)C)O
(1R,2S,4R)-p-menth-5-ene-1,2,8-triol O[C@H]1[C@@H]([C@H](C=C)[C@H](O)C1)CO
Oxyphyllenodiol B CC(C)[C@H]1CCC(=O)C2=C1[C@@H]([C@](CC2)(C)O)O
hedytriol CC(C)(C)C1=CC(=C(C(=C1)O)O)C(C)(C)C
kaemgalangol A CC(C)(C)CCCC(C)(C)CCCC(C)(C)CCCC(C)(C)CCCC1=CC(=C(C(=C1)O)O)C(C)(C)C
6β-hydroxypimara-8(14), 15-diene-1-one O[C@@H]1[C@@H](C)C[C@@H]2[C@]1(CC[C@@H]3[C@H]2CC=C4[C@@]3(C)CCC(=C4)C(=O)C)C
sandaracopimaradien-6β, 9α-diol-l-one O=C[C@@]1(C)[C@H]2[C@@H](O)C[C@H]3[C@](O)(C)[C@]4(C)CC[C@@H]5[C@@]4(C)CC[C@@H](O)C(C)(C)[C@]35C2=C1
(-)-Sandaracopimaradiene C[C@@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)C=C
sandaracopimaradiene-9α-ol CC(C)[C@]1(C)CC[C@@H](CC1)C(C)C2=CC(=C[C@@H](O)C2)C
kaempulchraol l C[C@@]1(CC[C@]2(C(=C1)C[C@H]([C@@H]3[C@@]2(CCCC3(C)C)C)O)OC)C=C
kaempulchraol E C[C@]12[C@H]3CC[C@@H](C=C3C[C@H]([C@@H]1C(CC[C@@H]2O)(C)C)O)C=C
8(14),15-sandaracopimaradiene- 1a,9α-diol CC1=C2[C@]([C@H]3[C@]4([C@@H]([C@H](C)C(C)(C)[C@H]4CC[C@@]3(C)C2)CC[C@H]1O)C)(C)C
kaempulchraol L C[C@@]1(CC[C@]2(C(=C1)C[C@H]([C@@H]3[C@@]2(CCCC3(C)C)C)O)OC)C=
2α-acetoxy sandaracopimaradien-1α-ol CC(=O)OC1(C2[C@@]([C@@H]3[C@]4([C@H](C(C)=C)[C@@H]([C@H]4CC[C@]3(C)C2)CC[C@@H]1O)(C)C)C
1,11-dihydroxypimara-8(14), 15-diene CC1=CCCC2C(C1)CCC(C2)(O)C(C=C)C(CO)C
6β, 14α-dihydroxyisopimara-8(9),15-diene CC(C)[C@]1(C)[C@@H]2CC=C3[C@@H](O)C[C@@H](O)C4=C(C)[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@H]2[C@@]1(C)C
6α, 14β-dihydroxyisopimara-8(9), 15-diene CC(C)[C@]1(C)[C@@H]2CC=C3[C@H](O)C[C@H](O)[C@@]4(C)[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@H]2[C@@]1(C)C
1α-hydroxy-14α-methoxyisopimara-8(9),15-diene CC(C)[C@]1(C)[C@@H]2CC=C3[C@H](O)[C@H](OC)[C@@]4(C)[C@H](C)C[C@@]4(C)[C@]3(C)CC[C@@H]2[C@@]1(C)C
1α,14α-dihydroxyisopimara-8(9),15-diene CC(C)[C@]1(C)[C@@H]2CC=C3[C@H](O)[C@@H](O)[C@@]4(C)[C@H](C)C[C@@]4(C)[C@]3(C)CC[C@@H]2[C@@]1(C)C
boesenberol l CC(C)[C@]1(C)[C@@H]2CC=C3[C@H](C)[C@@H](O)[C@@]4(C)[C@H](C)C[C@@]4(C)[C@]3(C)CC[C@@H]2[C@@]1(C)C
boesenberol J CC(C)[C@]1(C)[C@@H]2CC=C3[C@H](C)[C@@H](O)[C@@]4(C)[C@H](C)C[C@@]4(C)[C@]3(C)CC[C@@H]2[C@@]1(C)C
6β-acetoxysandaracopimaradiene-9α-ol CC(=O)O[C@@]1(C)[C@H]2CC[C@](C)(O)C(C)(C)[C@@]2(C)[C@@H]3CC[C@@]4(C)[C@H](O)CC[C@]4(C)[C@@]3(C)CC1
6β-acetoxysandaracopimaradiene-9α-ol-1-one CC(=O)[C@@]1(C)[C@H]2CC[C@](C)(O)C(C)(C)[C@@]2(C)[C@@H]3CC[C@@]4(C)[C@H](O)CC[C@]4(C)[C@@]3(C)CC1
6β-acetoxysandaracopimaradiene-1α,9α-diol CC(=O)[C@]1(C)[C@@H]2CC[C@](C)(O)C(C)(C)[C@@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](O)CC[C@]4(C)[C@@]3(C)CC1
6β-acetoxy-1α-14α-dihydroxyisopimara-8(9),15-diene CC(=O)[C@]1(C)[C@@H]2CC[C@](C)(O)[C@@]3(C)[C@H](O)C[C@@]4(C)[C@H](O)C[C@@]4(C)[C@@]3(C)CC[C@@H]2[C@@]1(C)C
Phenolics
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Chemical Name SMILES
p-metho-xybenzoicacid COc1ccc(C(=O)O)cc1
p-hydroxybenzoic acid C1=CC(=CC=C1C(=O)O)O
vanillic acid COC1=C(C=CC(=C1)C(=O)O)O
methyl 3,4-dihydroxybenzoate COC(=O)C1=CC(=C(C=C1)O)O
4-methoxybenzyl-O-β-D-glucopyranoside CO[C@@H]1C@HOC
methyl (2R,3S)-2,3-dihydroxy-3-(4-methoxyphenyl) propanoate COC1=CC=C(C=C1)[C@@H]([C@H](C(=O)OC)O)O
ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxyphenyl) propanocate CCOC(=O)C@HC@@HC@@Hc1ccc(OC)cc1
trans ethyl p-methoxycinnamate CCOC(=O)/C=C/C1=CC=C(C=C1)OC
ferulic acid COC1=C(C=CC(=C1)/C=C/C(=O)O)O
trans p-hydroxycinnamic acid C1=CC(=CC=C1/C=C/C(=O)O)O
trans p-methoxycinnamic acid COC1=CC=C(C=C1)/C=C/C(=O)O
trans ethyl cinnamate CCOC(=O)/C=C/C1=CC=CC=C1
cis ethyl p-methoxycinnamate CCOC(=O)/C=CC1=CC=C(C=C1)OC
4-methoxy-benzyl (E)-3-(4-methoxyp-henyl) acrylate COC1CCC(C=C(C(=O)OC)C(=O)C2CCC(OC)CC2)CC1
1-O-4-carboxylphenyl-(6-O-4-hydroxybenzoyl)-β-D-glucopyranoside OC[C@H]1OC(COC2=CC=C(C=C2)C(=O)O)=CC[C@@H]1OC(=O)C3=CC=C(C=C3)O


Polysaccharides
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Chemical Name SMILES
fucose C[C@H]1[C@H]([C@H]([C@@H](C(O1)O)O)O)O
arabinose C1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O
xylose C1[C@H]([C@@H]([C@H](C(O1)O)O)O)O
rhamnose C[C@H]1[C@@H]([C@H]([C@H](C(O1)O)O)O)O
mannose C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O
galactose C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O
glucose C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O
glucuronic acid C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O
galacturonic acid [C@@H]1([C@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O
Flavonoids
[edit]
Chemical Name SMILES
kaempferol C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
luteolin C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O
kaempferide COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
FattyAcids and Esters
[edit]
Chemical Name SMILES
stearic acid CCCCCCCCCCCCCCCCCC(=O)O
dec-5-enoic acid CCCCC=CCCCC(=O)O
2-tetradecenoic acid CCCCCCCCCCC/C=C/C(=O)O
linolenic acid CC/C=CC/C=CC/C=CCCCCCCCC(=O)O
linoleic acid CCCCC/C=CC/C=CCCCCCCCC(=O)O
ethyl icosanoate CCCCCCCCCCCCCCCCCCCC(=O)OCC
monopalmitin CCCCCCCCCCCCCCCC(=O)OCC(CO)O
trimethyl citrate COC(=O)CC(CC(=O)OC)(C(=O)OC)O
1,5-dimethyl citrate COC(=O)CC(CC(=O)OC)(C(=O)[O-])O
5,6-dimethyl citrate CC1=C(C)C(=O)[O-]
3-carboxyethyl-3-hydroxyglutaric acid 1,5-dimethyl ester C[As](CCC(=O)O)(O)O


DiarylHeptanoids
[edit]
Chemical Name SMILES
(3R,5S)-3,5-dihydroxy-1,7-bis(3,4- dihydroxyphenyl) heptane C1=CC(=C(C=C1CC[C@H](C[C@H](CCC2=CC(=C(C=C2)O)O)O)O)O)O
(1R,3R,5R)-1,5-epoxy-3-hydroxy-1-(3,4-dihydroxyphenyl)-7-(3,4-dihydroxypheny) heptane C(C[C@H](C[C@H](C[C@H](C1=CC=C(C(=C1)O)O)OO)O)O)C2=CC=C(C(=C2)O)O
(1R,3R,5R)-1,5-epoxy-3-hydroxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl) heptane 3-O-p-D-glucopyranoside C1=C(C=CC(=C1)O)CC[C@H](C[C@H](C[C@H](C2=CC=C(C(=C2)O)O)O[Hg])O)O[67O]
phaeoheptanoxide CCCCCCC(=O)[O-]
1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl) heptane-1,2,3,5,6-pentanol COC1=CC(=CC=C1O)C(C(C(CC(C(CC2=CC=C(C=C2)O)O)O)O)O)O
kaempsulfonic acid A [Pb](=O)(=O)(O)S(=O)(=O)O


Cyclic Dipeptides
[edit]
cyclo-(L-Val-L-Phe} CC(C)[C@H]1C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2
cyclo-(L-Val-L-Leu) CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N1)C(C)C
cyclo-(L-Ala-L-Leu) C[C@H]1C(=O)N[C@H](C(=O)N1)CC(C)C
cyclo-(L-Phe-L-Tyr) C1=CC=C(C=C1)C[C@H]2C(=O)N[C@H](C(=O)N2)CC3=CC=C(C=C3)O
cyclo-(L-Pro-L-Tyr) C1C[C@H]2C(=O)N[C@H](C(=O)N2C1)CC3=CC=C(C=C3)O
cyclo-(L-Leu-L-Phe) CC(C)C[C@H]1C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2
cyclo-(L-Leu-L-lle) C1CCC(C1)[PbH]
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