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Chikusetsusaponin L5

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 f20905fe-fd0a-4b1c-953b-fed229f1c970
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2R,3S,4S,5R,6S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[(2S)-6-methyl-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H78O17/c1-21(2)10-9-13-46(8,22-11-15-44(6)30(22)23(47)16-28-43(5)14-12-29(50)42(3,4)38(43)24(48)17-45(28,44)7)63-41-37(57)34(54)32(52)26(62-41)19-59-39-36(56)33(53)27(20-60-39)61-40-35(55)31(51)25(49)18-58-40/h10,22-41,47-57H,9,11-20H2,1-8H3/t22-,23+,24-,25+,26+,27-,28+,29-,30-,31-,32+,33-,34-,35+,36+,37+,38-,39+,40-,41-,43+,44+,45+,46-/m0/s1
InChI Key DGBYYDCXKLJFHV-APTJGSOPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C46H78O17
Molecular Weight 903.10 g/mol
Exact Mass 902.52390102 g/mol
Topological Polar Surface Area (TPSA) 278.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 0.22
H-Bond Acceptor 17
H-Bond Donor 11
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Chikusetsusaponin L5

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7409 74.09%
Caco-2 - 0.8970 89.70%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7439 74.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8352 83.52%
OATP1B3 inhibitior + 0.8566 85.66%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.8147 81.47%
P-glycoprotein inhibitior + 0.7584 75.84%
P-glycoprotein substrate + 0.5503 55.03%
CYP3A4 substrate + 0.7356 73.56%
CYP2C9 substrate - 0.8028 80.28%
CYP2D6 substrate - 0.8179 81.79%
CYP3A4 inhibition - 0.9623 96.23%
CYP2C9 inhibition - 0.8595 85.95%
CYP2C19 inhibition - 0.8831 88.31%
CYP2D6 inhibition - 0.9368 93.68%
CYP1A2 inhibition - 0.9048 90.48%
CYP2C8 inhibition + 0.7199 71.99%
CYP inhibitory promiscuity - 0.9359 93.59%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6375 63.75%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9074 90.74%
Skin irritation - 0.5820 58.20%
Skin corrosion - 0.9477 94.77%
Ames mutagenesis - 0.5754 57.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8009 80.09%
Micronuclear - 0.8700 87.00%
Hepatotoxicity + 0.7032 70.32%
skin sensitisation - 0.8844 88.44%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.8377 83.77%
Acute Oral Toxicity (c) I 0.6012 60.12%
Estrogen receptor binding + 0.8065 80.65%
Androgen receptor binding + 0.7338 73.38%
Thyroid receptor binding - 0.5102 51.02%
Glucocorticoid receptor binding + 0.7045 70.45%
Aromatase binding + 0.6578 65.78%
PPAR gamma + 0.7835 78.35%
Honey bee toxicity - 0.5762 57.62%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9532 95.32%

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 98.92% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.13% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 96.19% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.12% 97.09%
CHEMBL2179 P04062 Beta-glucocerebrosidase 93.26% 85.31%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.08% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.75% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.60% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.74% 100.00%
CHEMBL1914 P06276 Butyrylcholinesterase 89.26% 95.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.77% 95.50%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.09% 97.21%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.93% 96.77%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.89% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.56% 96.09%
CHEMBL5957 P21589 5'-nucleotidase 86.10% 97.78%
CHEMBL2581 P07339 Cathepsin D 86.10% 98.95%
CHEMBL259 P32245 Melanocortin receptor 4 86.01% 95.38%
CHEMBL1871 P10275 Androgen Receptor 85.95% 96.43%
CHEMBL1937 Q92769 Histone deacetylase 2 85.79% 94.75%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 85.47% 92.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.86% 92.94%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.06% 96.90%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.57% 82.69%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.92% 97.36%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 82.45% 80.96%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.46% 89.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 81.07% 100.00%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.94% 80.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.89% 97.14%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.32% 95.58%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.22% 92.62%
CHEMBL5028 O14672 ADAM10 80.01% 97.50%

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.
Panax notoginseng

Cross-Links

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PubChem 101556841
LOTUS LTS0242376
wikiData Q104978539