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Sokodoside 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

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Internal ID 8a8f93f5-1d9d-4355-8b9e-210e581c5b1b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroid glucuronide conjugates
IUPAC Name (2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3R,4S,5S)-5-hydroxy-2-[[(3S,5R,10S,13R)-4,4,10,13-tetramethyl-17-propan-2-yl-1,2,3,5,6,7,11,12-octahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H62O16/c1-17(2)19-8-9-20-18-7-10-24-39(3,4)25(12-14-41(24,6)21(18)11-13-40(19,20)5)54-38-34(57-36-30(48)27(45)26(44)23(15-42)53-36)32(22(43)16-52-38)55-37-31(49)28(46)29(47)33(56-37)35(50)51/h8-9,17,22-34,36-38,42-49H,7,10-16H2,1-6H3,(H,50,51)/t22-,23+,24-,25-,26-,27-,28-,29+,30+,31+,32-,33-,34+,36-,37+,38-,40+,41+/m0/s1
InChI Key KSOAPUHGMCMIDE-FOTSUXGYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C41H62O16
Molecular Weight 810.90 g/mol
Exact Mass 810.40378589 g/mol
Topological Polar Surface Area (TPSA) 255.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 0.41
H-Bond Acceptor 15
H-Bond Donor 9
Rotatable Bonds 9

Synonyms

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(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3R,4S,5S)-5-hydroxy-2-[[(3S,5R,10S,13R)-4,4,10,13-tetramethyl-17-propan-2-yl-1,2,3,5,6,7,11,12-octahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxane-2-carboxylic acid

2D Structure

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2D Structure of Sokodoside B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8258 82.58%
Caco-2 - 0.8791 87.91%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8432 84.32%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7880 78.80%
OATP1B3 inhibitior - 0.3515 35.15%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6526 65.26%
BSEP inhibitior + 0.6322 63.22%
P-glycoprotein inhibitior + 0.7276 72.76%
P-glycoprotein substrate - 0.6113 61.13%
CYP3A4 substrate + 0.7155 71.55%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8864 88.64%
CYP3A4 inhibition - 0.9446 94.46%
CYP2C9 inhibition - 0.8769 87.69%
CYP2C19 inhibition - 0.9253 92.53%
CYP2D6 inhibition - 0.9396 93.96%
CYP1A2 inhibition - 0.9147 91.47%
CYP2C8 inhibition + 0.6472 64.72%
CYP inhibitory promiscuity - 0.9524 95.24%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6051 60.51%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9139 91.39%
Skin irritation - 0.5396 53.96%
Skin corrosion - 0.9439 94.39%
Ames mutagenesis - 0.6270 62.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7227 72.27%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7528 75.28%
skin sensitisation - 0.9029 90.29%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.9069 90.69%
Acute Oral Toxicity (c) III 0.6642 66.42%
Estrogen receptor binding + 0.8019 80.19%
Androgen receptor binding + 0.6951 69.51%
Thyroid receptor binding - 0.5443 54.43%
Glucocorticoid receptor binding + 0.7122 71.22%
Aromatase binding + 0.6933 69.33%
PPAR gamma + 0.7279 72.79%
Honey bee toxicity - 0.6641 66.41%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5555 55.55%
Fish aquatic toxicity + 0.9477 94.77%

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
CHEMBL2581 P07339 Cathepsin D 96.57% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 95.77% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.20% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.78% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.06% 99.17%
CHEMBL226 P30542 Adenosine A1 receptor 91.84% 95.93%
CHEMBL1937 Q92769 Histone deacetylase 2 89.05% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.95% 94.45%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.86% 94.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.55% 91.24%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 86.99% 90.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.46% 95.56%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 85.79% 89.67%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.65% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.22% 97.09%
CHEMBL5028 O14672 ADAM10 84.93% 97.50%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.03% 92.88%
CHEMBL1951 P21397 Monoamine oxidase A 83.94% 91.49%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.64% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.14% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.94% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.71% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.38% 93.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.37% 93.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.35% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.27% 100.00%

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 11665029
LOTUS LTS0194298
wikiData Q105145519