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(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,2S,4S,6S,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

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 14d2972b-7413-44e5-88fb-ada240a04dac
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,2S,4S,6S,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H84O23/c1-20(18-66-45-41(62)38(59)34(55)29(16-52)70-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)69-47-43(64)39(60)36(57)31(72-47)19-67-48-44(40(61)35(56)30(17-53)71-48)73-46-42(63)37(58)33(54)22(3)68-46/h6,20-22,24-48,52-65H,7-19H2,1-5H3/t20-,21+,22+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36-,37-,38+,39+,40+,41-,42-,43-,44-,45-,46+,47-,48-,49+,50+,51+/m1/s1
InChI Key BHXVNJJNKMZPQB-WFEMKCKUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C51H84O23
Molecular Weight 1065.20 g/mol
Exact Mass 1064.54033892 g/mol
Topological Polar Surface Area (TPSA) 366.00 Ų
XlogP -1.80
Atomic LogP (AlogP) -3.01
H-Bond Acceptor 23
H-Bond Donor 14
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,2S,4S,6S,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7571 75.71%
Caco-2 - 0.8849 88.49%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.7376 73.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8774 87.74%
OATP1B3 inhibitior + 0.8994 89.94%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.8243 82.43%
P-glycoprotein inhibitior + 0.7416 74.16%
P-glycoprotein substrate + 0.6841 68.41%
CYP3A4 substrate + 0.7491 74.91%
CYP2C9 substrate - 0.8020 80.20%
CYP2D6 substrate - 0.8336 83.36%
CYP3A4 inhibition - 0.9268 92.68%
CYP2C9 inhibition - 0.9182 91.82%
CYP2C19 inhibition - 0.9234 92.34%
CYP2D6 inhibition - 0.9343 93.43%
CYP1A2 inhibition - 0.9102 91.02%
CYP2C8 inhibition + 0.7279 72.79%
CYP inhibitory promiscuity - 0.9302 93.02%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5116 51.16%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9045 90.45%
Skin irritation + 0.4929 49.29%
Skin corrosion - 0.9426 94.26%
Ames mutagenesis - 0.9100 91.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8249 82.49%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.9000 90.00%
skin sensitisation - 0.9214 92.14%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.8912 89.12%
Acute Oral Toxicity (c) I 0.5904 59.04%
Estrogen receptor binding + 0.8615 86.15%
Androgen receptor binding + 0.7014 70.14%
Thyroid receptor binding + 0.5277 52.77%
Glucocorticoid receptor binding + 0.6684 66.84%
Aromatase binding + 0.6997 69.97%
PPAR gamma + 0.7991 79.91%
Honey bee toxicity - 0.6215 62.15%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9176 91.76%

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
CHEMBL226 P30542 Adenosine A1 receptor 99.11% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.90% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.77% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.48% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.36% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.63% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.16% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.55% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.78% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.29% 93.56%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.08% 89.05%
CHEMBL2581 P07339 Cathepsin D 88.95% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.37% 95.89%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.63% 92.86%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.60% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 86.21% 97.79%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.91% 96.61%
CHEMBL2094135 Q96BI3 Gamma-secretase 85.90% 98.05%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 84.54% 98.46%
CHEMBL1914 P06276 Butyrylcholinesterase 84.32% 95.00%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 84.16% 87.38%
CHEMBL242 Q92731 Estrogen receptor beta 84.07% 98.35%
CHEMBL4581 P52732 Kinesin-like protein 1 83.37% 93.18%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.03% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.72% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.14% 96.90%
CHEMBL3401 O75469 Pregnane X receptor 82.07% 94.73%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.02% 95.50%
CHEMBL1871 P10275 Androgen Receptor 81.99% 96.43%
CHEMBL221 P23219 Cyclooxygenase-1 81.93% 90.17%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.89% 93.04%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.71% 94.08%
CHEMBL5255 O00206 Toll-like receptor 4 81.52% 92.50%
CHEMBL1937 Q92769 Histone deacetylase 2 81.05% 94.75%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.97% 100.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.92% 92.32%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 80.40% 86.00%
CHEMBL5028 O14672 ADAM10 80.13% 97.50%

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.
Trigonella foenum-graecum

Cross-Links

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PubChem 162970320
LOTUS LTS0152253
wikiData Q104936311