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Stevisalioside A

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 4f7e334f-2f58-493f-af9a-e319e4e9b9ee
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name [3,4-diacetyloxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl] 11-hydroxy-5,9-dimethyl-13-methylidene-16-oxotetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
SMILES (Canonical) CC(=O)OC1C(C(OC(C1OC(=O)C)OC(=O)C2(CCCC3(C2CCC45C3C(C(C(=C)C4)C(=O)C5)O)C)C)CO)OC6C(C(C(CO6)O)O)O
SMILES (Isomeric) CC(=O)OC1C(C(OC(C1OC(=O)C)OC(=O)C2(CCCC3(C2CCC45C3C(C(C(=C)C4)C(=O)C5)O)C)C)CO)OC6C(C(C(CO6)O)O)O
InChI InChI=1S/C35H50O15/c1-15-11-35-10-7-21-33(4,29(35)24(42)22(15)18(39)12-35)8-6-9-34(21,5)32(44)50-31-28(47-17(3)38)27(46-16(2)37)26(20(13-36)48-31)49-30-25(43)23(41)19(40)14-45-30/h19-31,36,40-43H,1,6-14H2,2-5H3
InChI Key DYJKTUJXLVAKKU-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C35H50O15
Molecular Weight 710.80 g/mol
Exact Mass 710.31497088 g/mol
Topological Polar Surface Area (TPSA) 225.00 Ų
XlogP 0.10
Atomic LogP (AlogP) 0.05
H-Bond Acceptor 15
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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142934-44-9
Ent-11beta-hydroxy-13-oxoatis-16-en-19-oic acid alpha-L-arabinopyranosyl-(1-4)-2',3'-diacetyl-beta-D-glucopyranosyl ester
Atis-16-en-18-oic acid, 11-hydroxy-13-oxo-, 2,3-di-O-acetyl-4-O-alpha-L-arabinopyranosyl-beta-D-glucopyranosyl ester, (4alpha,5beta,8alpha,9beta,10alpha,11beta,12alpha)-
DTXSID30931691
[3,4-diacetyloxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl] 11-hydroxy-5,9-dimethyl-13-methylidene-16-oxotetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
2,3-Di-O-acetyl-1-O-(11-hydroxy-13,18-dioxoatis-16-en-18-yl)-4-O-pentopyranosylhexopyranose

2D Structure

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2D Structure of Stevisalioside A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5932 59.32%
Caco-2 - 0.8795 87.95%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7869 78.69%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8112 81.12%
OATP1B3 inhibitior + 0.8041 80.41%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5548 55.48%
BSEP inhibitior + 0.8636 86.36%
P-glycoprotein inhibitior + 0.7365 73.65%
P-glycoprotein substrate - 0.5382 53.82%
CYP3A4 substrate + 0.7247 72.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8714 87.14%
CYP3A4 inhibition - 0.7772 77.72%
CYP2C9 inhibition - 0.9017 90.17%
CYP2C19 inhibition - 0.8988 89.88%
CYP2D6 inhibition - 0.9531 95.31%
CYP1A2 inhibition - 0.8911 89.11%
CYP2C8 inhibition + 0.5060 50.60%
CYP inhibitory promiscuity - 0.9774 97.74%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6787 67.87%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9157 91.57%
Skin irritation - 0.5259 52.59%
Skin corrosion - 0.9443 94.43%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7021 70.21%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6995 69.95%
skin sensitisation - 0.9099 90.99%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.5713 57.13%
Acute Oral Toxicity (c) III 0.6654 66.54%
Estrogen receptor binding + 0.7931 79.31%
Androgen receptor binding + 0.7029 70.29%
Thyroid receptor binding - 0.6320 63.20%
Glucocorticoid receptor binding + 0.6494 64.94%
Aromatase binding + 0.6491 64.91%
PPAR gamma + 0.7063 70.63%
Honey bee toxicity - 0.6856 68.56%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6850 68.50%
Fish aquatic toxicity + 0.9677 96.77%

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 98.91% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.43% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.25% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.90% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.88% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.76% 98.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.06% 91.24%
CHEMBL5255 O00206 Toll-like receptor 4 88.90% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.88% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.64% 85.14%
CHEMBL4040 P28482 MAP kinase ERK2 86.81% 83.82%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.40% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.62% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.75% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.29% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.51% 92.62%
CHEMBL340 P08684 Cytochrome P450 3A4 83.37% 91.19%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.98% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.84% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.74% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.73% 95.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.52% 96.61%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.98% 94.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.90% 96.21%

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.
Stevia salicifolia

Cross-Links

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PubChem 3083369
LOTUS LTS0160935
wikiData Q82907275