PlantaeDB Logo
Login Sign-up

Rel-Sarasinoside N

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

Top
Internal ID 59eb179d-9625-4ffd-a287-2e71413f8f37
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-4,5-dihydroxy-6-(hydroxymethyl)oxan-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]-1,2,3,5,6,7,11,12,14,15,16,17-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/C50H80N2O16/c1-23(2)18-27(57)19-24(3)29-11-12-30-28-10-13-35-48(6,7)36(15-17-50(35,9)31(28)14-16-49(29,30)8)67-47-44(68-46-38(52-26(5)56)43(62)40(59)33(21-54)65-46)41(60)34(22-63-47)66-45-37(51-25(4)55)42(61)39(58)32(20-53)64-45/h18,24,29-30,32-47,53-54,58-62H,10-17,19-22H2,1-9H3,(H,51,55)(H,52,56)/t24-,29-,30+,32-,33-,34-,35+,36+,37-,38-,39+,40-,41+,42-,43-,44-,45+,46+,47+,49-,50-/m1/s1
InChI Key BTXKFKMDVYRJEU-HTJWQVSISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C50H80N2O16
Molecular Weight 965.20 g/mol
Exact Mass 964.55078447 g/mol
Topological Polar Surface Area (TPSA) 272.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 1.67
H-Bond Acceptor 16
H-Bond Donor 9
Rotatable Bonds 14

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Rel-Sarasinoside N

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5000 50.00%
Caco-2 - 0.8691 86.91%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7724 77.24%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7364 73.64%
OATP1B3 inhibitior + 0.8923 89.23%
MATE1 inhibitior - 0.9312 93.12%
OCT2 inhibitior - 0.7776 77.76%
BSEP inhibitior + 0.8978 89.78%
P-glycoprotein inhibitior + 0.7497 74.97%
P-glycoprotein substrate + 0.6013 60.13%
CYP3A4 substrate + 0.7335 73.35%
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 + 0.6610 66.10%
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 - 0.9025 90.25%
Skin irritation - 0.7175 71.75%
Skin corrosion - 0.9272 92.72%
Ames mutagenesis - 0.5270 52.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7992 79.92%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.6173 61.73%
skin sensitisation - 0.8572 85.72%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.5587 55.87%
Acute Oral Toxicity (c) III 0.6683 66.83%
Estrogen receptor binding + 0.8145 81.45%
Androgen receptor binding + 0.7655 76.55%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7375 73.75%
Aromatase binding + 0.6449 64.49%
PPAR gamma + 0.8100 81.00%
Honey bee toxicity - 0.6323 63.23%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9506 95.06%

Targets

Top

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 98.52% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.12% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 96.01% 95.93%
CHEMBL2581 P07339 Cathepsin D 94.12% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.12% 96.09%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 92.89% 91.24%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 91.66% 94.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.13% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 89.73% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.44% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.19% 95.89%
CHEMBL259 P32245 Melanocortin receptor 4 89.13% 95.38%
CHEMBL5028 O14672 ADAM10 88.58% 97.50%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.78% 92.88%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.97% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.84% 95.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.55% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.43% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 84.11% 91.19%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.24% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.10% 97.09%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 82.58% 97.47%
CHEMBL5255 O00206 Toll-like receptor 4 82.32% 92.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.26% 95.50%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 81.93% 95.36%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.72% 95.83%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.46% 92.78%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.17% 91.03%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.13% 97.28%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.81% 95.58%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.04% 89.50%

Plants that contains it

Top
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

Top
PubChem 60200373
LOTUS LTS0228220
wikiData Q104945932