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Arganine G

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID bbe69223-9e6d-4ee5-901b-b6153c1a22cc
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(C(O6)CO)OC7C(C(CO7)(CO)O)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
SMILES (Isomeric) C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@](CO8)(CO)O)O)O)O)O)C
InChI InChI=1S/C47H76O19/c1-41(2)11-13-46(40(59)66-38-32(56)30(54)29(53)25(17-48)62-38)14-12-44(5)22(23(46)15-41)7-8-28-42(3)16-24(52)36(43(4,19-50)27(42)9-10-45(28,44)6)65-37-33(57)31(55)34(26(18-49)63-37)64-39-35(58)47(60,20-51)21-61-39/h7,23-39,48-58,60H,8-21H2,1-6H3/t23-,24-,25+,26+,27+,28+,29+,30-,31+,32+,33+,34+,35-,36-,37-,38-,39-,42-,43-,44+,45+,46-,47+/m0/s1
InChI Key IREDSSCMDSSSOX-CRRABXGMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C47H76O19
Molecular Weight 945.10 g/mol
Exact Mass 944.49808019 g/mol
Topological Polar Surface Area (TPSA) 315.00 Ų
XlogP 0.10
Atomic LogP (AlogP) -1.28
H-Bond Acceptor 19
H-Bond Donor 12
Rotatable Bonds 10

Synonyms

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SCHEMBL6018739

2D Structure

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2D Structure of Arganine G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8593 85.93%
Caco-2 - 0.8844 88.44%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8538 85.38%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8605 86.05%
OATP1B3 inhibitior - 0.2138 21.38%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.7928 79.28%
P-glycoprotein inhibitior + 0.7496 74.96%
P-glycoprotein substrate - 0.5689 56.89%
CYP3A4 substrate + 0.7255 72.55%
CYP2C9 substrate - 0.7973 79.73%
CYP2D6 substrate - 0.8649 86.49%
CYP3A4 inhibition - 0.9081 90.81%
CYP2C9 inhibition - 0.8652 86.52%
CYP2C19 inhibition - 0.9198 91.98%
CYP2D6 inhibition - 0.9299 92.99%
CYP1A2 inhibition - 0.9086 90.86%
CYP2C8 inhibition + 0.7153 71.53%
CYP inhibitory promiscuity - 0.9357 93.57%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5124 51.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9051 90.51%
Skin irritation - 0.5174 51.74%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.7370 73.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7996 79.96%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8000 80.00%
skin sensitisation - 0.9021 90.21%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity + 0.5528 55.28%
Acute Oral Toxicity (c) III 0.6216 62.16%
Estrogen receptor binding + 0.7960 79.60%
Androgen receptor binding + 0.7566 75.66%
Thyroid receptor binding - 0.4933 49.33%
Glucocorticoid receptor binding + 0.7377 73.77%
Aromatase binding + 0.6231 62.31%
PPAR gamma + 0.7897 78.97%
Honey bee toxicity - 0.6961 69.61%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6050 60.50%
Fish aquatic toxicity + 0.9565 95.65%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.63% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.93% 95.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.38% 97.36%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.58% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.49% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.13% 95.56%
CHEMBL4302 P08183 P-glycoprotein 1 92.83% 92.98%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 90.43% 94.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.69% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.52% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.04% 96.77%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.92% 95.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.36% 91.07%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 86.44% 83.57%
CHEMBL226 P30542 Adenosine A1 receptor 86.13% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.58% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.49% 91.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.71% 89.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.50% 86.92%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.29% 94.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.95% 96.90%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.55% 96.61%
CHEMBL5255 O00206 Toll-like receptor 4 80.95% 92.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.48% 92.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.10% 99.23%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Argania spinosa

Cross-Links

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PubChem 21604118
LOTUS LTS0125721
wikiData Q105118798