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Dioscoreside 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 722e2e81-2f64-4e57-8e88-0830532a9246
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,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-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] (2S,4R)-2-hydroxy-4-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H82O24/c1-19(18-67-46-39(62)38(61)35(58)30(16-52)72-46)13-28(55)45(66)71-29-15-27-25-8-7-23-14-24(9-11-50(23,5)26(25)10-12-51(27,6)32(29)20(2)54)70-49-44(75-48-41(64)37(60)34(57)22(4)69-48)42(65)43(31(17-53)73-49)74-47-40(63)36(59)33(56)21(3)68-47/h7,19,21-22,24-44,46-49,52-53,55-65H,8-18H2,1-6H3/t19-,21+,22+,24+,25-,26+,27+,28+,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39-,40-,41-,42+,43-,44-,46-,47+,48+,49-,50+,51-/m1/s1
InChI Key UJRQFENEGFWADN-ZJGRSLFESA-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 -2.60
Atomic LogP (AlogP) -3.23
H-Bond Acceptor 24
H-Bond Donor 13
Rotatable Bonds 16

Synonyms

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(-)-Dioscoreside B

2D Structure

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2D Structure of Dioscoreside B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7521 75.21%
Caco-2 - 0.8789 87.89%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8375 83.75%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8650 86.50%
OATP1B3 inhibitior + 0.8381 83.81%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.5798 57.98%
BSEP inhibitior + 0.9037 90.37%
P-glycoprotein inhibitior + 0.7445 74.45%
P-glycoprotein substrate + 0.6670 66.70%
CYP3A4 substrate + 0.7603 76.03%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8833 88.33%
CYP3A4 inhibition - 0.8852 88.52%
CYP2C9 inhibition - 0.9245 92.45%
CYP2C19 inhibition - 0.9426 94.26%
CYP2D6 inhibition - 0.9538 95.38%
CYP1A2 inhibition - 0.9246 92.46%
CYP2C8 inhibition + 0.7415 74.15%
CYP inhibitory promiscuity - 0.9675 96.75%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5863 58.63%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9031 90.31%
Skin irritation + 0.5512 55.12%
Skin corrosion - 0.9411 94.11%
Ames mutagenesis - 0.8537 85.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7969 79.69%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.8250 82.50%
skin sensitisation - 0.9342 93.42%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.9126 91.26%
Acute Oral Toxicity (c) III 0.5383 53.83%
Estrogen receptor binding + 0.8503 85.03%
Androgen receptor binding + 0.7298 72.98%
Thyroid receptor binding + 0.6039 60.39%
Glucocorticoid receptor binding + 0.7878 78.78%
Aromatase binding + 0.6981 69.81%
PPAR gamma + 0.8220 82.20%
Honey bee toxicity - 0.6272 62.72%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9503 95.03%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.40% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.17% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.34% 97.25%
CHEMBL2581 P07339 Cathepsin D 96.69% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 94.29% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.80% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.17% 97.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 91.93% 89.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.42% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.56% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.80% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 88.91% 92.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.67% 93.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.06% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.13% 95.89%
CHEMBL5028 O14672 ADAM10 84.50% 97.50%
CHEMBL237 P41145 Kappa opioid receptor 84.43% 98.10%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.40% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 84.15% 94.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.06% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.74% 91.19%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.46% 98.05%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.03% 85.14%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.78% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.41% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.70% 97.14%

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 162844329
LOTUS LTS0264217
wikiData Q104968350