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Sarasinoside A2

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 bc30d1a7-cb14-433d-9b92-62fc527336fb
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name N-[(2S,3R,4R,5R,6R)-2-[(3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-[[(3S,5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-1,2,3,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C62H98N2O26/c1-25(2)18-29(70)19-26(3)31-11-12-32-30-10-13-39-60(6,7)40(15-17-62(39,9)33(30)14-16-61(31,32)8)88-59-53(47(75)38(24-82-59)87-55-41(63-27(4)68)48(76)43(71)34(20-65)83-55)89-56-42(64-28(5)69)49(77)46(74)37(86-56)23-81-58-54(51(79)45(73)36(22-67)85-58)90-57-52(80)50(78)44(72)35(21-66)84-57/h10,14,18,26,31-32,34-59,65-67,71-80H,11-13,15-17,19-24H2,1-9H3,(H,63,68)(H,64,69)/t26-,31-,32+,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-,59+,61-,62-/m1/s1
InChI Key YHTMWNONXFONRB-ONJRYDCZSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C62H98N2O26
Molecular Weight 1287.40 g/mol
Exact Mass 1286.64078124 g/mol
Topological Polar Surface Area (TPSA) 431.00 Ų
XlogP -1.80
Atomic LogP (AlogP) -2.91
H-Bond Acceptor 26
H-Bond Donor 15
Rotatable Bonds 20

Synonyms

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Sarasinoside A2/A3
CHEMBL2071311

2D Structure

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2D Structure of Sarasinoside A2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5000 50.00%
Caco-2 - 0.8622 86.22%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7724 77.24%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7859 78.59%
OATP1B3 inhibitior + 0.8923 89.23%
MATE1 inhibitior - 0.9312 93.12%
OCT2 inhibitior - 0.7776 77.76%
BSEP inhibitior + 0.9542 95.42%
P-glycoprotein inhibitior + 0.7433 74.33%
P-glycoprotein substrate + 0.6977 69.77%
CYP3A4 substrate + 0.7444 74.44%
CYP2C9 substrate - 0.7962 79.62%
CYP2D6 substrate - 0.8879 88.79%
CYP3A4 inhibition - 0.9159 91.59%
CYP2C9 inhibition - 0.8810 88.10%
CYP2C19 inhibition - 0.8875 88.75%
CYP2D6 inhibition - 0.9416 94.16%
CYP1A2 inhibition - 0.9001 90.01%
CYP2C8 inhibition + 0.7740 77.40%
CYP inhibitory promiscuity - 0.8172 81.72%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5339 53.39%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.8975 89.75%
Skin irritation - 0.7175 71.75%
Skin corrosion - 0.9272 92.72%
Ames mutagenesis - 0.5870 58.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8011 80.11%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.7273 72.73%
skin sensitisation - 0.8572 85.72%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.5177 51.77%
Acute Oral Toxicity (c) III 0.6683 66.83%
Estrogen receptor binding + 0.7157 71.57%
Androgen receptor binding + 0.7563 75.63%
Thyroid receptor binding + 0.6610 66.10%
Glucocorticoid receptor binding + 0.7869 78.69%
Aromatase binding + 0.6110 61.10%
PPAR gamma + 0.8298 82.98%
Honey bee toxicity - 0.6153 61.53%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9506 95.06%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.30% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.37% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.98% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.90% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 95.79% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.95% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 89.54% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.67% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.57% 97.25%
CHEMBL5028 O14672 ADAM10 88.53% 97.50%
CHEMBL259 P32245 Melanocortin receptor 4 87.29% 95.38%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.08% 94.33%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.67% 95.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.07% 97.09%
CHEMBL5255 O00206 Toll-like receptor 4 85.83% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.53% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 84.41% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.94% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.88% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.85% 95.89%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.43% 95.83%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.26% 91.07%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.22% 91.24%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.01% 97.28%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.47% 95.50%
CHEMBL4973 P43004 Excitatory amino acid transporter 2 81.44% 98.75%
CHEMBL340 P08684 Cytochrome P450 3A4 80.49% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.24% 96.47%

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.
There are no matching plants.

Cross-Links

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PubChem 70688907
LOTUS LTS0119609
wikiData Q105348612