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Sarasinoside M

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 4be65743-7a74-45de-8ec1-876cfaf997c9
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
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-[[(2S,5S,7S,14R,15R)-2,6,6,15-tetramethyl-14-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-18-oxatetracyclo[8.7.1.02,7.011,15]octadeca-1(17),10-dien-5-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C62H98N2O27/c1-25(2)18-29(70)19-26(3)30-10-11-31-32-12-13-38-60(6,7)39(14-17-62(38,9)40(83-32)15-16-61(30,31)8)89-59-53(47(75)37(24-82-59)88-55-41(63-27(4)68)48(76)43(71)33(20-65)84-55)90-56-42(64-28(5)69)49(77)46(74)36(87-56)23-81-58-54(51(79)45(73)35(22-67)86-58)91-57-52(80)50(78)44(72)34(21-66)85-57/h15,18,26,30,33-39,41-59,65-67,71-80H,10-14,16-17,19-24H2,1-9H3,(H,63,68)(H,64,69)/t26-,30-,33-,34-,35-,36-,37-,38+,39+,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 HEBYLNTXABRQBS-YHJIWKMPSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C62H98N2O27
Molecular Weight 1303.40 g/mol
Exact Mass 1302.63569585 g/mol
Topological Polar Surface Area (TPSA) 440.00 Ų
XlogP -2.00
Atomic LogP (AlogP) -2.83
H-Bond Acceptor 27
H-Bond Donor 15
Rotatable Bonds 20

Synonyms

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CHEMBL2071312

2D Structure

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2D Structure of Sarasinoside M

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5336 53.36%
Caco-2 - 0.8614 86.14%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7418 74.18%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7746 77.46%
OATP1B3 inhibitior + 0.8998 89.98%
MATE1 inhibitior - 0.9112 91.12%
OCT2 inhibitior - 0.8276 82.76%
BSEP inhibitior + 0.9517 95.17%
P-glycoprotein inhibitior + 0.7436 74.36%
P-glycoprotein substrate + 0.6868 68.68%
CYP3A4 substrate + 0.7404 74.04%
CYP2C9 substrate - 0.7964 79.64%
CYP2D6 substrate - 0.8846 88.46%
CYP3A4 inhibition - 0.9253 92.53%
CYP2C9 inhibition - 0.8590 85.90%
CYP2C19 inhibition - 0.8643 86.43%
CYP2D6 inhibition - 0.9386 93.86%
CYP1A2 inhibition - 0.8867 88.67%
CYP2C8 inhibition + 0.7869 78.69%
CYP inhibitory promiscuity - 0.8254 82.54%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5596 55.96%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.8973 89.73%
Skin irritation - 0.7218 72.18%
Skin corrosion - 0.9252 92.52%
Ames mutagenesis - 0.5770 57.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7994 79.94%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.7601 76.01%
skin sensitisation - 0.8527 85.27%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6827 68.27%
Acute Oral Toxicity (c) III 0.6504 65.04%
Estrogen receptor binding + 0.6905 69.05%
Androgen receptor binding + 0.7630 76.30%
Thyroid receptor binding + 0.6585 65.85%
Glucocorticoid receptor binding + 0.7852 78.52%
Aromatase binding + 0.6214 62.14%
PPAR gamma + 0.8206 82.06%
Honey bee toxicity - 0.6078 60.78%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9563 95.63%

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 99.60% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.92% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.15% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.90% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 92.47% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.18% 89.00%
CHEMBL5028 O14672 ADAM10 89.54% 97.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.21% 91.24%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.15% 94.33%
CHEMBL221 P23219 Cyclooxygenase-1 88.03% 90.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.86% 96.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.02% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.40% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.39% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.10% 97.09%
CHEMBL5255 O00206 Toll-like receptor 4 85.47% 92.50%
CHEMBL259 P32245 Melanocortin receptor 4 84.35% 95.38%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.66% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.33% 96.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.68% 95.89%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.09% 95.83%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.83% 96.90%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.66% 92.62%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.97% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.82% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.08% 100.00%

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 11549949
LOTUS LTS0066875
wikiData Q105026734