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Dioscoreside 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 2e102a65-3fc6-45a3-bc36-43078c2597b2
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name [(3S,8S,9S,10R,13R,14S,16S,17R)-17-acetyl-3-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] (4R)-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H82O24/c1-20(19-67-46-41(64)39(62)35(58)29(16-52)71-46)6-9-32(56)70-28-15-27-25-8-7-23-14-24(10-12-50(23,4)26(25)11-13-51(27,5)33(28)21(2)55)69-49-45(75-47-42(65)38(61)34(57)22(3)68-47)44(37(60)31(18-54)73-49)74-48-43(66)40(63)36(59)30(17-53)72-48/h7,20,22,24-31,33-49,52-54,57-66H,6,8-19H2,1-5H3/t20-,22+,24+,25-,26+,27+,28+,29-,30-,31-,33+,34+,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45-,46-,47+,48+,49-,50+,51-/m1/s1
InChI Key ZFZKJVSZTKWNJS-JYNCJZNESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C51H82O24
Molecular Weight 1079.20 g/mol
Exact Mass 1078.51960348 g/mol
Topological Polar Surface Area (TPSA) 380.00 Ų
XlogP -2.00
Atomic LogP (AlogP) -3.23
H-Bond Acceptor 24
H-Bond Donor 13
Rotatable Bonds 17

Synonyms

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(-)-Dioscoreside A

2D Structure

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2D Structure of Dioscoreside A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7135 71.35%
Caco-2 - 0.8786 87.86%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8629 86.29%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8652 86.52%
OATP1B3 inhibitior + 0.7884 78.84%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.5298 52.98%
BSEP inhibitior + 0.9022 90.22%
P-glycoprotein inhibitior + 0.7437 74.37%
P-glycoprotein substrate + 0.6793 67.93%
CYP3A4 substrate + 0.7537 75.37%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8833 88.33%
CYP3A4 inhibition - 0.9295 92.95%
CYP2C9 inhibition - 0.9215 92.15%
CYP2C19 inhibition - 0.9385 93.85%
CYP2D6 inhibition - 0.9550 95.50%
CYP1A2 inhibition - 0.8971 89.71%
CYP2C8 inhibition + 0.6970 69.70%
CYP inhibitory promiscuity - 0.9438 94.38%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6009 60.09%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9035 90.35%
Skin irritation + 0.4910 49.10%
Skin corrosion - 0.9419 94.19%
Ames mutagenesis - 0.8237 82.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7899 78.99%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.8250 82.50%
skin sensitisation - 0.9349 93.49%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.8557 85.57%
Acute Oral Toxicity (c) III 0.5730 57.30%
Estrogen receptor binding + 0.8459 84.59%
Androgen receptor binding + 0.7149 71.49%
Thyroid receptor binding + 0.5978 59.78%
Glucocorticoid receptor binding + 0.7367 73.67%
Aromatase binding + 0.6440 64.40%
PPAR gamma + 0.7983 79.83%
Honey bee toxicity - 0.6318 63.18%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5455 54.55%
Fish aquatic toxicity + 0.9668 96.68%

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 99.45% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.09% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.28% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.67% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 92.32% 92.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.31% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.50% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.84% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.66% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 90.33% 95.93%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.41% 89.05%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.10% 93.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.21% 97.25%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 87.82% 94.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.42% 99.17%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 85.42% 94.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.02% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.87% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.47% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.37% 91.19%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.25% 96.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.89% 86.33%
CHEMBL237 P41145 Kappa opioid receptor 81.10% 98.10%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 80.33% 98.46%

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 panthaica

Cross-Links

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PubChem 162912536
LOTUS LTS0079704
wikiData Q105374963