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Quinoasaponin 8

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 db759170-b8c6-4b14-8096-341a4992b792
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aS,14bS)-2-acetyloxy-10-[(2R,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC(=O)OC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C
SMILES (Isomeric) CC(=O)O[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@]4(CC[C@@H]([C@@]5(C)CO)O[C@@H]6[C@@H]([C@H]([C@@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C
InChI InChI=1S/C54H86O25/c1-23(59)79-49(2)13-15-54(48(70)78-46-40(68)37(65)34(62)28(19-56)73-46)16-14-52(5)24(25(54)17-49)7-8-31-50(3)11-10-32(51(4,22-58)30(50)9-12-53(31,52)6)75-44-41(69)42(26(60)21-71-44)76-47-43(38(66)35(63)29(20-57)74-47)77-45-39(67)36(64)33(61)27(18-55)72-45/h7,25-47,55-58,60-69H,8-22H2,1-6H3/t25-,26+,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37-,38-,39+,40+,41+,42-,43+,44+,45-,46+,47-,49-,50+,51-,52+,53+,54-/m0/s1
InChI Key ODDHORHEPJPDSC-VEVFAQNVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H86O25
Molecular Weight 1135.20 g/mol
Exact Mass 1134.54581822 g/mol
Topological Polar Surface Area (TPSA) 400.00 Ų
XlogP -1.70
Atomic LogP (AlogP) -3.13
H-Bond Acceptor 25
H-Bond Donor 14
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Quinoasaponin 8

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6935 69.35%
Caco-2 - 0.8762 87.62%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8439 84.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8142 81.42%
OATP1B3 inhibitior - 0.3315 33.15%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5298 52.98%
BSEP inhibitior + 0.9108 91.08%
P-glycoprotein inhibitior + 0.7456 74.56%
P-glycoprotein substrate - 0.5344 53.44%
CYP3A4 substrate + 0.7399 73.99%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8774 87.74%
CYP3A4 inhibition - 0.8440 84.40%
CYP2C9 inhibition - 0.9283 92.83%
CYP2C19 inhibition - 0.9358 93.58%
CYP2D6 inhibition - 0.9547 95.47%
CYP1A2 inhibition - 0.9059 90.59%
CYP2C8 inhibition + 0.7525 75.25%
CYP inhibitory promiscuity - 0.9773 97.73%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6071 60.71%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9001 90.01%
Skin irritation - 0.5279 52.79%
Skin corrosion - 0.9458 94.58%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7894 78.94%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.8236 82.36%
skin sensitisation - 0.9251 92.51%
Respiratory toxicity - 0.6222 62.22%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.7036 70.36%
Acute Oral Toxicity (c) III 0.7253 72.53%
Estrogen receptor binding + 0.7751 77.51%
Androgen receptor binding + 0.7512 75.12%
Thyroid receptor binding + 0.5902 59.02%
Glucocorticoid receptor binding + 0.7686 76.86%
Aromatase binding + 0.6421 64.21%
PPAR gamma + 0.8153 81.53%
Honey bee toxicity - 0.6573 65.73%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5650 56.50%
Fish aquatic toxicity + 0.9440 94.40%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.68% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.85% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.74% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.47% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 90.00% 95.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.14% 89.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.87% 97.36%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.10% 95.50%
CHEMBL2581 P07339 Cathepsin D 87.06% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.38% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.04% 94.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.04% 91.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.79% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.45% 96.77%
CHEMBL5028 O14672 ADAM10 82.34% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.23% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 82.02% 95.93%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.70% 96.90%
CHEMBL5255 O00206 Toll-like receptor 4 80.10% 92.50%

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.
Chenopodium quinoa

Cross-Links

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PubChem 163105335
LOTUS LTS0165924
wikiData Q105189765