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Diosbulbiside 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 0829a989-7918-4994-a40a-87fc43e00bfc
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)-2-[(1R,2S,4S,5'S,6R,7S,8S,9S,12S,13R,16S)-5',8-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H72O18/c1-19-29(47)32(50)34(52)38(57-19)61-36-31(49)27(17-46)60-40(37(36)62-39-35(53)33(51)30(48)20(2)58-39)59-23-9-11-42(5)22(15-23)7-8-24-25(42)10-12-43(6)26(24)16-28-45(43,55)21(3)44(63-28)14-13-41(4,54)18-56-44/h7,19-21,23-40,46-55H,8-18H2,1-6H3/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+/m0/s1
InChI Key YKBUCKAOBGDVKZ-LJVVACJKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C45H72O18
Molecular Weight 901.00 g/mol
Exact Mass 900.47186544 g/mol
Topological Polar Surface Area (TPSA) 276.00 Ų
XlogP -0.60
Atomic LogP (AlogP) -0.53
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 7

Synonyms

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CHEMBL1076248

2D Structure

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2D Structure of Diosbulbiside B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7571 75.71%
Caco-2 - 0.8880 88.80%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7376 73.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8606 86.06%
OATP1B3 inhibitior + 0.8994 89.94%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.8815 88.15%
P-glycoprotein inhibitior + 0.7377 73.77%
P-glycoprotein substrate + 0.6780 67.80%
CYP3A4 substrate + 0.7394 73.94%
CYP2C9 substrate - 0.7915 79.15%
CYP2D6 substrate - 0.8348 83.48%
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 + 0.7855 78.55%
CYP inhibitory promiscuity - 0.9302 93.02%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5116 51.16%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9114 91.14%
Skin irritation + 0.4929 49.29%
Skin corrosion - 0.9426 94.26%
Ames mutagenesis - 0.8507 85.07%
Human Ether-a-go-go-Related Gene inhibition + 0.7558 75.58%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.9250 92.50%
skin sensitisation - 0.9214 92.14%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.6928 69.28%
Acute Oral Toxicity (c) I 0.5904 59.04%
Estrogen receptor binding + 0.8365 83.65%
Androgen receptor binding + 0.7600 76.00%
Thyroid receptor binding - 0.5371 53.71%
Glucocorticoid receptor binding + 0.5762 57.62%
Aromatase binding + 0.6520 65.20%
PPAR gamma + 0.7709 77.09%
Honey bee toxicity - 0.6256 62.56%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5000 50.00%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.60% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.49% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 97.71% 95.93%
CHEMBL1937 Q92769 Histone deacetylase 2 95.23% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.16% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.31% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.15% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.16% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.28% 95.89%
CHEMBL2581 P07339 Cathepsin D 88.75% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.85% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.55% 86.33%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.83% 89.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.24% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.12% 91.03%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.81% 95.50%
CHEMBL2243 O00519 Anandamide amidohydrolase 82.24% 97.53%
CHEMBL1914 P06276 Butyrylcholinesterase 81.91% 95.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.61% 94.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.60% 91.24%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.09% 91.07%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.07% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.74% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 80.30% 91.49%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.19% 93.04%

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 bulbifera

Cross-Links

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PubChem 44606590
LOTUS LTS0155604
wikiData Q105349587