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Sarasinoside J

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 068703b2-a3eb-4db8-9dd5-bb524134de4d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
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)-17-[(2R)-6-hydroxy-6-methyl-4-oxoheptan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[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/C62H102N2O27/c1-25(18-28(70)19-59(4,5)81)30-11-12-31-29-10-13-38-60(6,7)39(15-17-62(38,9)32(29)14-16-61(30,31)8)89-58-52(46(75)37(24-83-58)88-54-40(63-26(2)68)47(76)42(71)33(20-65)84-54)90-55-41(64-27(3)69)48(77)45(74)36(87-55)23-82-57-53(50(79)44(73)35(22-67)86-57)91-56-51(80)49(78)43(72)34(21-66)85-56/h25,30-31,33-58,65-67,71-81H,10-24H2,1-9H3,(H,63,68)(H,64,69)/t25-,30-,31+,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+,61-,62-/m1/s1
InChI Key IFLLFJMUKCVLRY-KMTMZHINSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C62H102N2O27
Molecular Weight 1307.50 g/mol
Exact Mass 1306.66699598 g/mol
Topological Polar Surface Area (TPSA) 451.00 Ų
XlogP -3.10
Atomic LogP (AlogP) -3.49
H-Bond Acceptor 27
H-Bond Donor 16
Rotatable Bonds 21

Synonyms

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CHEBI:66173
(3beta,5alpha)-25-hydroxy-4,4-dimethyl-23-oxocholest-8-en-3-yl 2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->6)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->2)]-beta-D-xylopyranoside
3beta-O-[beta-D-glucopyranosyl(1->2)-beta-D-glucopyranosyl( 1->6)-beta-D-N-acetyl-2-amino-glucopyranosyl(1->2)- beta-D-xylopyranosyl(4->1)-beta-D-N-acetyl-2-aminogalactopyranosyl]- 25-hydroxy-30-norlanosta-8(9)-en-23-one
CHEMBL455276
DTXSID201098044
865369-05-7
Q27134706
(3beta,5alpha)-3-[[O-beta-D-Glucopyranosyl-(1-->2)-O-beta-D-glucopyranosyl-(1-->6)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1-->2)-O-[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl-(1-->4)]-beta-D-xylopyranosyl]oxy]-25-hydroxy-4,4-dimethylcholest-8-en-23-one

2D Structure

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2D Structure of Sarasinoside J

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5507 55.07%
Caco-2 - 0.8627 86.27%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7575 75.75%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7702 77.02%
OATP1B3 inhibitior + 0.9050 90.50%
MATE1 inhibitior - 0.9454 94.54%
OCT2 inhibitior - 0.8276 82.76%
BSEP inhibitior + 0.9056 90.56%
P-glycoprotein inhibitior + 0.7432 74.32%
P-glycoprotein substrate + 0.6740 67.40%
CYP3A4 substrate + 0.7471 74.71%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8803 88.03%
CYP3A4 inhibition - 0.8849 88.49%
CYP2C9 inhibition - 0.8882 88.82%
CYP2C19 inhibition - 0.8944 89.44%
CYP2D6 inhibition - 0.9410 94.10%
CYP1A2 inhibition - 0.9094 90.94%
CYP2C8 inhibition + 0.7422 74.22%
CYP inhibitory promiscuity - 0.8574 85.74%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5183 51.83%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.8976 89.76%
Skin irritation - 0.7077 70.77%
Skin corrosion - 0.9271 92.71%
Ames mutagenesis - 0.5370 53.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7753 77.53%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.6923 69.23%
skin sensitisation - 0.8566 85.66%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6289 62.89%
Acute Oral Toxicity (c) III 0.6695 66.95%
Estrogen receptor binding + 0.7480 74.80%
Androgen receptor binding + 0.7576 75.76%
Thyroid receptor binding + 0.6350 63.50%
Glucocorticoid receptor binding + 0.7820 78.20%
Aromatase binding + 0.6313 63.13%
PPAR gamma + 0.8135 81.35%
Honey bee toxicity - 0.6295 62.95%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9309 93.09%

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 98.86% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.79% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 96.73% 95.93%
CHEMBL2581 P07339 Cathepsin D 95.11% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.34% 96.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 91.36% 94.33%
CHEMBL221 P23219 Cyclooxygenase-1 91.22% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.16% 99.17%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.15% 91.24%
CHEMBL5028 O14672 ADAM10 89.55% 97.50%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 89.54% 95.71%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.71% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.07% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.00% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.68% 95.50%
CHEMBL259 P32245 Melanocortin receptor 4 87.62% 95.38%
CHEMBL5255 O00206 Toll-like receptor 4 86.47% 92.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.32% 97.09%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.14% 91.03%
CHEMBL2996 Q05655 Protein kinase C delta 85.22% 97.79%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.06% 92.88%
CHEMBL1871 P10275 Androgen Receptor 85.04% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.84% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.13% 93.04%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 84.10% 92.78%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.79% 96.90%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 83.72% 99.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.66% 100.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.66% 95.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.65% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.63% 97.28%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.60% 97.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.45% 96.61%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.39% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.18% 100.00%
CHEMBL1977 P11473 Vitamin D receptor 80.87% 99.43%
CHEMBL5555 O00767 Acyl-CoA desaturase 80.10% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 80.07% 91.19%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.07% 95.83%
CHEMBL3401 O75469 Pregnane X receptor 80.04% 94.73%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.00% 82.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 11658230
LOTUS LTS0156493
wikiData Q27134706