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(2S,5R)-2-[(2R,4S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(5'R,9S,13R,16S)-5',7,9,13-tetramethyl-6'-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 9c83aae3-16f2-4f76-aeb3-462b93bda4be
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,5R)-2-[(2R,4S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(5'R,9S,13R,16S)-5',7,9,13-tetramethyl-6'-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H82O23/c1-19-8-13-51(74-44(19)72-47-40(63)37(60)34(57)29(17-53)68-47)20(2)31-27(73-51)15-26-24-7-6-22-14-23(9-11-49(22,4)25(24)10-12-50(26,31)5)66-48-43(71-45-38(61)35(58)32(55)21(3)65-45)41(64)42(30(18-54)69-48)70-46-39(62)36(59)33(56)28(16-52)67-46/h6,19-21,23-48,52-64H,7-18H2,1-5H3/t19-,20?,21?,23+,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 GOIJLHXMWHHLLJ-AVDKGQRBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H82O23
Molecular Weight 1063.20 g/mol
Exact Mass 1062.52468886 g/mol
Topological Polar Surface Area (TPSA) 355.00 Ų
XlogP -1.30
Atomic LogP (AlogP) -2.64
H-Bond Acceptor 23
H-Bond Donor 13
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,5R)-2-[(2R,4S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(5'R,9S,13R,16S)-5',7,9,13-tetramethyl-6'-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 + 0.7196 71.96%
Caco-2 - 0.8885 88.85%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7739 77.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8903 89.03%
OATP1B3 inhibitior + 0.8663 86.63%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9008 90.08%
P-glycoprotein inhibitior + 0.7385 73.85%
P-glycoprotein substrate + 0.5162 51.62%
CYP3A4 substrate + 0.7458 74.58%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8216 82.16%
CYP3A4 inhibition - 0.9460 94.60%
CYP2C9 inhibition - 0.9118 91.18%
CYP2C19 inhibition - 0.9113 91.13%
CYP2D6 inhibition - 0.9360 93.60%
CYP1A2 inhibition - 0.8848 88.48%
CYP2C8 inhibition + 0.7519 75.19%
CYP inhibitory promiscuity - 0.8774 87.74%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5291 52.91%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9048 90.48%
Skin irritation - 0.5662 56.62%
Skin corrosion - 0.9438 94.38%
Ames mutagenesis - 0.9800 98.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8440 84.40%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.9250 92.50%
skin sensitisation - 0.9240 92.40%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.8900 89.00%
Acute Oral Toxicity (c) III 0.4459 44.59%
Estrogen receptor binding + 0.8532 85.32%
Androgen receptor binding + 0.7345 73.45%
Thyroid receptor binding + 0.5218 52.18%
Glucocorticoid receptor binding + 0.6531 65.31%
Aromatase binding + 0.6632 66.32%
PPAR gamma + 0.7856 78.56%
Honey bee toxicity - 0.6116 61.16%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9442 94.42%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.71% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.94% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 97.45% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.27% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.72% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.31% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.06% 89.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.00% 89.05%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.60% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.40% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.82% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.88% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.40% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 83.27% 92.50%
CHEMBL2581 P07339 Cathepsin D 83.24% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.92% 93.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.83% 92.94%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.54% 95.50%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 82.31% 86.00%
CHEMBL1937 Q92769 Histone deacetylase 2 80.60% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.57% 94.45%

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.
Dioscorea polystachya

Cross-Links

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PubChem 5316510
NPASS NPC145427