PlantaeDB Logo
Login Sign-up

Aspaoligonin B

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 278b7e8d-0343-4008-8145-cae01950194e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6R,7S,8S,9S,12S,13S,16S,18R)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H72O17/c1-19-8-13-43(55-17-19)21(3)44(53)29(61-43)15-26-24-7-6-22-14-23(9-11-41(22,4)25(24)10-12-42(26,44)5)57-40-37(60-38-33(50)31(48)27(46)18-54-38)35(52)36(28(16-45)58-40)59-39-34(51)32(49)30(47)20(2)56-39/h19-40,45-53H,6-18H2,1-5H3/t19-,20-,21+,22+,23-,24+,25-,26-,27+,28+,29-,30-,31-,32+,33+,34+,35-,36+,37+,38-,39-,40+,41-,42-,43+,44+/m0/s1
InChI Key PDZAPEHDSGAIHT-GIGASQICSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C44H72O17
Molecular Weight 873.00 g/mol
Exact Mass 872.47695082 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP 0.50
Atomic LogP (AlogP) 0.05
H-Bond Acceptor 17
H-Bond Donor 9
Rotatable Bonds 7

Synonyms

Top
(2S,3R,4R,5R,6S)-2-((2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-((1R,2S,4S,5'S,6R,7S,8S,9S,12S,13S,16S,18R)-8-hydroxy-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-16-yl)oxy-5-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl)oxy-6-methyloxane-3,4,5-triol
(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6R,7S,8S,9S,12S,13S,16S,18R)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
RefChem:114667
847063-04-1
CHEMBL504136

2D Structure

Top
2D Structure of Aspaoligonin B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5246 52.46%
Caco-2 - 0.8893 88.93%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.6174 61.74%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8510 85.10%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.6250 62.50%
BSEP inhibitior + 0.6332 63.32%
P-glycoprotein inhibitior + 0.7276 72.76%
P-glycoprotein substrate + 0.5615 56.15%
CYP3A4 substrate + 0.7537 75.37%
CYP2C9 substrate - 0.8018 80.18%
CYP2D6 substrate - 0.8301 83.01%
CYP3A4 inhibition - 0.9473 94.73%
CYP2C9 inhibition - 0.9215 92.15%
CYP2C19 inhibition - 0.8997 89.97%
CYP2D6 inhibition - 0.9561 95.61%
CYP1A2 inhibition - 0.9215 92.15%
CYP2C8 inhibition + 0.7043 70.43%
CYP inhibitory promiscuity - 0.9616 96.16%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6223 62.23%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9129 91.29%
Skin irritation - 0.6555 65.55%
Skin corrosion - 0.9521 95.21%
Ames mutagenesis - 0.6554 65.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7477 74.77%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.9420 94.20%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.9071 90.71%
Acute Oral Toxicity (c) I 0.8185 81.85%
Estrogen receptor binding + 0.8030 80.30%
Androgen receptor binding + 0.7494 74.94%
Thyroid receptor binding - 0.5865 58.65%
Glucocorticoid receptor binding + 0.5487 54.87%
Aromatase binding + 0.6716 67.16%
PPAR gamma + 0.7319 73.19%
Honey bee toxicity - 0.5487 54.87%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.7523 75.23%

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 97.69% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.68% 96.09%
CHEMBL233 P35372 Mu opioid receptor 96.54% 97.93%
CHEMBL226 P30542 Adenosine A1 receptor 96.00% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.97% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.80% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.12% 96.61%
CHEMBL325 Q13547 Histone deacetylase 1 93.68% 95.92%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 92.84% 97.31%
CHEMBL1914 P06276 Butyrylcholinesterase 92.25% 95.00%
CHEMBL1951 P21397 Monoamine oxidase A 91.94% 91.49%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.89% 100.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 91.39% 97.53%
CHEMBL4302 P08183 P-glycoprotein 1 90.42% 92.98%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 89.77% 95.58%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 89.22% 97.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.14% 95.50%
CHEMBL237 P41145 Kappa opioid receptor 88.99% 98.10%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 88.71% 97.86%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 88.55% 91.71%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.63% 89.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.45% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.51% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.34% 96.21%
CHEMBL5255 O00206 Toll-like receptor 4 85.22% 92.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.64% 92.94%
CHEMBL1937 Q92769 Histone deacetylase 2 84.53% 94.75%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 84.48% 95.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.02% 89.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.23% 97.28%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.03% 86.92%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.83% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.03% 92.62%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 80.84% 85.49%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.61% 95.83%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.55% 95.89%

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.
Asparagus oligoclonos

Cross-Links

Top
PubChem 11377966
LOTUS LTS0188649
wikiData Q105206830