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Dioscoreside E

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 549ddf12-d53b-4215-8ae2-d799a9a9845d
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,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,8S,9S,12S,13R,16S)-6-[(1S,3R)-1-methoxy-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-4-[(2S,3R,4S,5S,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/C52H84O23/c1-20(19-67-47-41(63)39(61)35(57)30(16-53)71-47)13-29(66-6)44-21(2)33-28(70-44)15-27-25-8-7-23-14-24(9-11-51(23,4)26(25)10-12-52(27,33)5)69-50-46(75-48-42(64)38(60)34(56)22(3)68-48)45(37(59)32(18-55)73-50)74-49-43(65)40(62)36(58)31(17-54)72-49/h7,20,22,24-43,45-50,53-65H,8-19H2,1-6H3/t20-,22+,24+,25-,26+,27+,28+,29+,30-,31-,32-,33+,34+,35-,36-,37-,38-,39+,40+,41-,42-,43-,45+,46-,47-,48+,49+,50-,51+,52+/m1/s1
InChI Key WSWNKHNNDHPGMZ-OXNGKDHZSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C52H84O23
Molecular Weight 1077.20 g/mol
Exact Mass 1076.54033892 g/mol
Topological Polar Surface Area (TPSA) 355.00 Ų
XlogP -1.60
Atomic LogP (AlogP) -2.43
H-Bond Acceptor 23
H-Bond Donor 13
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Dioscoreside E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7087 70.87%
Caco-2 - 0.8817 88.17%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7516 75.16%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8649 86.49%
OATP1B3 inhibitior + 0.9050 90.50%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8709 87.09%
P-glycoprotein inhibitior + 0.7422 74.22%
P-glycoprotein substrate + 0.7142 71.42%
CYP3A4 substrate + 0.7437 74.37%
CYP2C9 substrate - 0.8034 80.34%
CYP2D6 substrate - 0.8356 83.56%
CYP3A4 inhibition - 0.9573 95.73%
CYP2C9 inhibition - 0.9148 91.48%
CYP2C19 inhibition - 0.8976 89.76%
CYP2D6 inhibition - 0.9364 93.64%
CYP1A2 inhibition - 0.8921 89.21%
CYP2C8 inhibition + 0.7670 76.70%
CYP inhibitory promiscuity - 0.8927 89.27%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5259 52.59%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9044 90.44%
Skin irritation - 0.6120 61.20%
Skin corrosion - 0.9432 94.32%
Ames mutagenesis - 0.8437 84.37%
Human Ether-a-go-go-Related Gene inhibition + 0.8433 84.33%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8000 80.00%
skin sensitisation - 0.9159 91.59%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.9225 92.25%
Acute Oral Toxicity (c) I 0.4621 46.21%
Estrogen receptor binding + 0.8608 86.08%
Androgen receptor binding + 0.7518 75.18%
Thyroid receptor binding + 0.5649 56.49%
Glucocorticoid receptor binding + 0.6630 66.30%
Aromatase binding + 0.6810 68.10%
PPAR gamma + 0.7867 78.67%
Honey bee toxicity - 0.6053 60.53%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5148 51.48%
Fish aquatic toxicity + 0.8970 89.70%

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 98.44% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.62% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.57% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.98% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.43% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 90.79% 95.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.68% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.68% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.32% 95.89%
CHEMBL2581 P07339 Cathepsin D 87.74% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 87.62% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.59% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.03% 89.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.73% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 85.42% 92.50%
CHEMBL242 Q92731 Estrogen receptor beta 84.60% 98.35%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.00% 94.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.67% 89.05%
CHEMBL3492 P49721 Proteasome Macropain subunit 82.53% 90.24%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.91% 96.90%
CHEMBL206 P03372 Estrogen receptor alpha 81.46% 97.64%
CHEMBL237 P41145 Kappa opioid receptor 81.37% 98.10%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.09% 91.71%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.07% 97.36%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.95% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.67% 96.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.66% 85.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.35% 95.71%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.31% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.20% 97.14%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.09% 96.21%

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 futschauensis

Cross-Links

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PubChem 11468869
LOTUS LTS0086999
wikiData Q105312181