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Notoginsenoside S

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 f5ed84a9-587f-4cca-9ae2-499ef7bc38b4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3R,4S,5S,6R)-2-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-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]-6-methylhept-5-en-2-yl]oxy-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxolan-2-yl]oxymethyl]oxane-3,4,5-triol
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)CO)O)O)OC7C(C(C(CO7)O)O)O)C)C)O)C)OC8C(C(C(C(O8)COC9C(C(C(O9)COC1C(C(C(CO1)O)O)O)O)O)O)O)O)C
SMILES (Isomeric) CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O)O)C
InChI InChI=1S/C63H106O30/c1-25(2)10-9-14-63(8,93-56-50(81)44(75)42(73)32(89-56)24-85-54-49(80)43(74)33(88-54)23-84-53-47(78)38(69)28(67)21-82-53)26-11-16-62(7)37(26)27(66)18-35-60(5)15-13-36(59(3,4)34(60)12-17-61(35,62)6)90-57-51(45(76)40(71)30(19-64)86-57)92-58-52(46(77)41(72)31(20-65)87-58)91-55-48(79)39(70)29(68)22-83-55/h10,26-58,64-81H,9,11-24H2,1-8H3/t26-,27+,28+,29+,30+,31+,32+,33-,34-,35+,36-,37-,38-,39-,40+,41+,42+,43-,44-,45-,46-,47+,48+,49+,50+,51+,52+,53-,54+,55-,56-,57-,58-,60-,61+,62+,63-/m0/s1
InChI Key AZIGQTILUNTIQH-RJLRDNOXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C63H106O30
Molecular Weight 1343.50 g/mol
Exact Mass 1342.67689196 g/mol
Topological Polar Surface Area (TPSA) 475.00 Ų
XlogP -2.70
Atomic LogP (AlogP) -4.64
H-Bond Acceptor 30
H-Bond Donor 18
Rotatable Bonds 20

Synonyms

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575446-95-6
DTXSID901346727
HY-N5019
AKOS040760147
CS-0032086

2D Structure

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2D Structure of Notoginsenoside S

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7395 73.95%
Caco-2 - 0.8905 89.05%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7487 74.87%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8013 80.13%
OATP1B3 inhibitior + 0.8885 88.85%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9115 91.15%
P-glycoprotein inhibitior + 0.7458 74.58%
P-glycoprotein substrate - 0.6189 61.89%
CYP3A4 substrate + 0.7374 73.74%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9226 92.26%
CYP2C9 inhibition - 0.8642 86.42%
CYP2C19 inhibition - 0.9010 90.10%
CYP2D6 inhibition - 0.9274 92.74%
CYP1A2 inhibition - 0.9012 90.12%
CYP2C8 inhibition + 0.7210 72.10%
CYP inhibitory promiscuity - 0.9197 91.97%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5717 57.17%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.8985 89.85%
Skin irritation - 0.5769 57.69%
Skin corrosion - 0.9449 94.49%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8409 84.09%
Micronuclear - 0.8800 88.00%
Hepatotoxicity + 0.6873 68.73%
skin sensitisation - 0.8994 89.94%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.7762 77.62%
Acute Oral Toxicity (c) I 0.6698 66.98%
Estrogen receptor binding + 0.7792 77.92%
Androgen receptor binding + 0.7542 75.42%
Thyroid receptor binding + 0.6177 61.77%
Glucocorticoid receptor binding + 0.7744 77.44%
Aromatase binding + 0.6738 67.38%
PPAR gamma + 0.8114 81.14%
Honey bee toxicity - 0.5546 55.46%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9306 93.06%

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 98.51% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.24% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.12% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.21% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.54% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.12% 96.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.81% 95.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.75% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.19% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.17% 96.61%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.95% 97.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.26% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 88.01% 94.75%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 86.62% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.23% 82.69%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.67% 95.58%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.80% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.79% 97.14%
CHEMBL2581 P07339 Cathepsin D 84.19% 98.95%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.35% 96.90%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.30% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 83.21% 97.79%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.99% 92.62%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.96% 95.83%
CHEMBL5028 O14672 ADAM10 82.84% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.25% 89.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.49% 92.88%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.99% 92.86%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.13% 91.24%

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 pseudoginseng

Cross-Links

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PubChem 21674165
LOTUS LTS0222852
wikiData Q104921703