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[(3R,4S,5R,6S)-6-[[(1S,2R,5R,6R,9S,10R,13S,16S,18R)-6-[(2R)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-4-hydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] hydrogen sulfate

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 c5a1c4c6-6b6f-4f74-9818-6b6ba2a7a47d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(3R,4S,5R,6S)-6-[[(1S,2R,5R,6R,9S,10R,13S,16S,18R)-6-[(2R)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-4-hydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H64O17S/c1-19-27(43)29(45)30(46)32(53-19)55-31-28(44)22(58-59(49,50)51)18-52-33(31)54-25-12-14-37(6)21-17-24(42)41-34(47)57-39(8,26-11-13-35(2,3)56-26)40(41,48)16-15-38(41,7)20(21)9-10-23(37)36(25,4)5/h17,19-20,22-33,42-46,48H,9-16,18H2,1-8H3,(H,49,50,51)/t19-,20-,22-,23+,24-,25+,26-,27-,28-,29+,30+,31-,32+,33+,37-,38-,39-,40+,41-/m1/s1
InChI Key HZPAESJKKJRHHK-RYCIJELPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H64O17S
Molecular Weight 861.00 g/mol
Exact Mass 860.38642174 g/mol
Topological Polar Surface Area (TPSA) 266.00 Ų
XlogP 0.40
Atomic LogP (AlogP) 1.43
H-Bond Acceptor 16
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3R,4S,5R,6S)-6-[[(1S,2R,5R,6R,9S,10R,13S,16S,18R)-6-[(2R)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-4-hydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] hydrogen sulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9251 92.51%
Caco-2 - 0.8763 87.63%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6231 62.31%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8337 83.37%
OATP1B3 inhibitior + 0.9289 92.89%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8339 83.39%
P-glycoprotein inhibitior + 0.7624 76.24%
P-glycoprotein substrate + 0.6770 67.70%
CYP3A4 substrate + 0.7446 74.46%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8787 87.87%
CYP3A4 inhibition - 0.8106 81.06%
CYP2C9 inhibition - 0.7468 74.68%
CYP2C19 inhibition - 0.7224 72.24%
CYP2D6 inhibition - 0.8658 86.58%
CYP1A2 inhibition - 0.7569 75.69%
CYP2C8 inhibition + 0.7010 70.10%
CYP inhibitory promiscuity - 0.8638 86.38%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.5900 59.00%
Carcinogenicity (trinary) Non-required 0.5275 52.75%
Eye corrosion - 0.9771 97.71%
Eye irritation - 0.9069 90.69%
Skin irritation - 0.7391 73.91%
Skin corrosion - 0.9041 90.41%
Ames mutagenesis - 0.5870 58.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3946 39.46%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.5927 59.27%
skin sensitisation - 0.8405 84.05%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.8794 87.94%
Acute Oral Toxicity (c) III 0.5476 54.76%
Estrogen receptor binding + 0.7884 78.84%
Androgen receptor binding + 0.7646 76.46%
Thyroid receptor binding - 0.5346 53.46%
Glucocorticoid receptor binding + 0.7527 75.27%
Aromatase binding + 0.6483 64.83%
PPAR gamma + 0.7883 78.83%
Honey bee toxicity - 0.6210 62.10%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5550 55.50%
Fish aquatic toxicity + 0.9959 99.59%

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
CHEMBL2581 P07339 Cathepsin D 97.56% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.22% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.68% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.72% 92.94%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.06% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.11% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.83% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.74% 96.77%
CHEMBL240 Q12809 HERG 88.16% 89.76%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.66% 97.14%
CHEMBL1951 P21397 Monoamine oxidase A 87.54% 91.49%
CHEMBL226 P30542 Adenosine A1 receptor 86.94% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.13% 91.11%
CHEMBL2179 P04062 Beta-glucocerebrosidase 84.41% 85.31%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.22% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.34% 91.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.22% 86.33%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.97% 97.33%
CHEMBL259 P32245 Melanocortin receptor 4 81.55% 95.38%
CHEMBL5255 O00206 Toll-like receptor 4 81.16% 92.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.12% 96.09%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162813306
LOTUS LTS0185345
wikiData Q105035776