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Sarasinoside O

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 998a8c5a-d838-4c56-a831-febcf87e7adb
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-6-[[(3S,5S,8S,10R,13R,14R,17R)-5,8-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-1,2,3,6,7,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C62H100N2O28/c1-25(2)18-29(70)19-26(3)30-10-11-36-59(30,8)14-12-37-60(9)15-13-38(58(6,7)62(60,82)17-16-61(36,37)81)90-57-51(45(75)35(24-84-57)89-53-39(63-27(4)68)46(76)41(71)31(20-65)85-53)91-54-40(64-28(5)69)47(77)44(74)34(88-54)23-83-56-52(49(79)43(73)33(22-67)87-56)92-55-50(80)48(78)42(72)32(21-66)86-55/h12,18,26,30-36,38-57,65-67,71-82H,10-11,13-17,19-24H2,1-9H3,(H,63,68)(H,64,69)/t26-,30-,31-,32-,33-,34-,35-,36-,38+,39-,40-,41+,42-,43-,44-,45+,46-,47-,48+,49+,50-,51-,52-,53+,54+,55+,56-,57+,59-,60-,61+,62-/m1/s1
InChI Key HKLUFUSCUCUTFG-UBPZGLGYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C62H100N2O28
Molecular Weight 1321.50 g/mol
Exact Mass 1320.64626054 g/mol
Topological Polar Surface Area (TPSA) 471.00 Ų
XlogP -3.70
Atomic LogP (AlogP) -4.60
H-Bond Acceptor 28
H-Bond Donor 17
Rotatable Bonds 20

Synonyms

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CHEMBL2071314

2D Structure

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2D Structure of Sarasinoside O

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 - 0.8615 86.15%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7575 75.75%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8054 80.54%
OATP1B3 inhibitior + 0.9050 90.50%
MATE1 inhibitior - 0.9500 95.00%
OCT2 inhibitior - 0.8276 82.76%
BSEP inhibitior + 0.9638 96.38%
P-glycoprotein inhibitior + 0.7434 74.34%
P-glycoprotein substrate + 0.7229 72.29%
CYP3A4 substrate + 0.7472 74.72%
CYP2C9 substrate - 0.8050 80.50%
CYP2D6 substrate - 0.8921 89.21%
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 + 0.7463 74.63%
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 - 0.8970 89.70%
Skin irritation - 0.7077 70.77%
Skin corrosion - 0.9271 92.71%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7855 78.55%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.6048 60.48%
skin sensitisation - 0.8566 85.66%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7401 74.01%
Acute Oral Toxicity (c) III 0.6695 66.95%
Estrogen receptor binding + 0.6712 67.12%
Androgen receptor binding + 0.7722 77.22%
Thyroid receptor binding + 0.6806 68.06%
Glucocorticoid receptor binding + 0.7890 78.90%
Aromatase binding + 0.6636 66.36%
PPAR gamma + 0.8181 81.81%
Honey bee toxicity - 0.6355 63.55%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6200 62.00%
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 99.05% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.25% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.33% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.52% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.48% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.88% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 93.45% 90.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.10% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.45% 89.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.76% 91.24%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.89% 96.61%
CHEMBL5028 O14672 ADAM10 88.46% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.06% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 87.01% 92.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.50% 99.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.41% 94.33%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.01% 95.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.37% 96.90%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.76% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.37% 95.56%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.98% 95.83%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.78% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.67% 95.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.89% 91.07%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.73% 97.28%
CHEMBL4208 P20618 Proteasome component C5 81.44% 90.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.02% 100.00%
CHEMBL259 P32245 Melanocortin receptor 4 80.65% 95.38%

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 60200532
LOTUS LTS0081791
wikiData Q105029731