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Sarasinoside R

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 6d14c30a-1ac0-4bf7-a6b8-75b3f250eb77
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-6-[[(3S,5S,8S,9S,10S,14S,17R)-8,9-dihydroxy-4,4,10,14-tetramethyl-17-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-1,2,3,5,6,7,11,15,16,17-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)30-10-14-59(8)31(30)11-16-62(82)60(9)15-13-38(58(6,7)37(60)12-17-61(59,62)81)90-57-51(45(75)36(24-84-57)89-53-39(63-27(4)68)46(76)41(71)32(20-65)85-53)91-54-40(64-28(5)69)47(77)44(74)35(88-54)23-83-56-52(49(79)43(73)34(22-67)87-56)92-55-50(80)48(78)42(72)33(21-66)86-55/h11,18,26,30,32-57,65-67,71-82H,10,12-17,19-24H2,1-9H3,(H,63,68)(H,64,69)/t26-,30-,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+,59+,60+,61+,62+/m1/s1
InChI Key JZASRPOFXGPITI-BOLCQSASSA-N
Popularity 2 references 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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CHEMBL2071317

2D Structure

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2D Structure of Sarasinoside R

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 - 0.8607 86.07%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.7575 75.75%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7922 79.22%
OATP1B3 inhibitior + 0.9050 90.50%
MATE1 inhibitior - 0.9500 95.00%
OCT2 inhibitior - 0.8276 82.76%
BSEP inhibitior + 0.9644 96.44%
P-glycoprotein inhibitior + 0.7432 74.32%
P-glycoprotein substrate + 0.7067 70.67%
CYP3A4 substrate + 0.7448 74.48%
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 + 0.7502 75.02%
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 - 0.8968 89.68%
Skin irritation - 0.7077 70.77%
Skin corrosion - 0.9271 92.71%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7620 76.20%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.6515 65.15%
skin sensitisation - 0.8566 85.66%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7351 73.51%
Acute Oral Toxicity (c) III 0.6695 66.95%
Estrogen receptor binding + 0.6645 66.45%
Androgen receptor binding + 0.7722 77.22%
Thyroid receptor binding + 0.6901 69.01%
Glucocorticoid receptor binding + 0.7964 79.64%
Aromatase binding + 0.6392 63.92%
PPAR gamma + 0.8130 81.30%
Honey bee toxicity - 0.6264 62.64%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5200 52.00%
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 99.31% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.21% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.19% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 95.49% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.35% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 91.46% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.32% 89.00%
CHEMBL5028 O14672 ADAM10 89.38% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.96% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.58% 95.56%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.57% 91.24%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.11% 96.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.44% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.32% 94.33%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.24% 95.83%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.08% 99.17%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.96% 96.90%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.95% 100.00%
CHEMBL4208 P20618 Proteasome component C5 84.66% 90.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.62% 91.03%
CHEMBL5255 O00206 Toll-like receptor 4 84.53% 92.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.50% 95.89%

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 60200698
LOTUS LTS0245878
wikiData Q105137322