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Quinquenoside R1

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 7b97e6d9-4ea5-4669-b073-91761847ac73
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [6-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILES (Canonical) CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)COC(=O)C)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C
SMILES (Isomeric) CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)COC(=O)C)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C
InChI InChI=1S/C56H94O24/c1-24(2)11-10-15-56(9,80-50-46(71)42(67)39(64)31(77-50)23-73-48-44(69)40(65)36(61)28(20-57)74-48)26-12-17-55(8)35(26)27(60)19-33-53(6)16-14-34(52(4,5)32(53)13-18-54(33,55)7)78-51-47(43(68)37(62)29(21-58)75-51)79-49-45(70)41(66)38(63)30(76-49)22-72-25(3)59/h11,26-51,57-58,60-71H,10,12-23H2,1-9H3
InChI Key SNHCPECPLQRJNL-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C56H94O24
Molecular Weight 1151.30 g/mol
Exact Mass 1150.61350386 g/mol
Topological Polar Surface Area (TPSA) 383.00 Ų
XlogP 0.30
Atomic LogP (AlogP) -1.63
H-Bond Acceptor 24
H-Bond Donor 14
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Quinquenoside R1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7719 77.19%
Caco-2 - 0.8993 89.93%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8134 81.34%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7874 78.74%
OATP1B3 inhibitior - 0.2428 24.28%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.6776 67.76%
BSEP inhibitior + 0.9394 93.94%
P-glycoprotein inhibitior + 0.7478 74.78%
P-glycoprotein substrate - 0.6874 68.74%
CYP3A4 substrate + 0.7391 73.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8827 88.27%
CYP3A4 inhibition - 0.9469 94.69%
CYP2C9 inhibition - 0.8637 86.37%
CYP2C19 inhibition - 0.9118 91.18%
CYP2D6 inhibition - 0.9391 93.91%
CYP1A2 inhibition - 0.9069 90.69%
CYP2C8 inhibition + 0.7089 70.89%
CYP inhibitory promiscuity - 0.9514 95.14%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6516 65.16%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.8999 89.99%
Skin irritation - 0.5512 55.12%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8066 80.66%
Micronuclear - 0.8800 88.00%
Hepatotoxicity + 0.6446 64.46%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity + 0.4778 47.78%
Acute Oral Toxicity (c) I 0.4409 44.09%
Estrogen receptor binding + 0.7878 78.78%
Androgen receptor binding + 0.7543 75.43%
Thyroid receptor binding + 0.5780 57.80%
Glucocorticoid receptor binding + 0.7884 78.84%
Aromatase binding + 0.6533 65.33%
PPAR gamma + 0.8183 81.83%
Honey bee toxicity - 0.5584 55.84%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9413 94.13%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.07% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.56% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.58% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.23% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.82% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.36% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.87% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.57% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.16% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 88.38% 92.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.09% 97.36%
CHEMBL226 P30542 Adenosine A1 receptor 88.05% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.67% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.66% 89.00%
CHEMBL5028 O14672 ADAM10 85.19% 97.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.92% 96.90%
CHEMBL2581 P07339 Cathepsin D 84.05% 98.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.05% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.94% 91.24%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.73% 94.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.53% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.25% 93.04%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.25% 95.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.23% 82.69%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.83% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.81% 92.62%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 81.75% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.29% 92.94%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.70% 99.17%

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.
Panax notoginseng
Panax vietnamensis

Cross-Links

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PubChem 131752965
LOTUS LTS0233252
wikiData Q105256433