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Hoodigoside J

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 8cefd84b-33d1-4a8c-afd1-e850ee3c7afd
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-14-hydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C59H94O22/c1-13-27(2)55(66)77-43-21-37-36(59(67)19-17-35(28(3)61)58(43,59)9)15-14-33-20-34(16-18-57(33,37)8)75-45-23-39(68-10)53(30(5)72-45)80-47-24-40(69-11)52(31(6)73-47)79-44-22-38(62)51(29(4)71-44)78-46-25-41(70-12)54(32(7)74-46)81-56-50(65)49(64)48(63)42(26-60)76-56/h13-14,29-32,34-54,56,60,62-65,67H,15-26H2,1-12H3/b27-13+/t29-,30-,31-,32-,34+,35-,36-,37+,38+,39+,40+,41-,42-,43-,44+,45+,46+,47+,48-,49+,50-,51-,52-,53-,54-,56+,57+,58+,59+/m1/s1
InChI Key AFMABPRBXOCKJG-DHYBIPOFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C59H94O22
Molecular Weight 1155.40 g/mol
Exact Mass 1154.62367462 g/mol
Topological Polar Surface Area (TPSA) 285.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 3.43
H-Bond Acceptor 22
H-Bond Donor 6
Rotatable Bonds 17

Synonyms

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(+)-Hoodigoside J

2D Structure

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2D Structure of Hoodigoside J

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8203 82.03%
Caco-2 - 0.8653 86.53%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8142 81.42%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8423 84.23%
OATP1B3 inhibitior + 0.8977 89.77%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6553 65.53%
BSEP inhibitior + 0.9738 97.38%
P-glycoprotein inhibitior + 0.7483 74.83%
P-glycoprotein substrate + 0.7230 72.30%
CYP3A4 substrate + 0.7391 73.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9010 90.10%
CYP3A4 inhibition - 0.8616 86.16%
CYP2C9 inhibition - 0.9127 91.27%
CYP2C19 inhibition - 0.9401 94.01%
CYP2D6 inhibition - 0.9540 95.40%
CYP1A2 inhibition - 0.9162 91.62%
CYP2C8 inhibition + 0.6668 66.68%
CYP inhibitory promiscuity - 0.9614 96.14%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5884 58.84%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9009 90.09%
Skin irritation + 0.5519 55.19%
Skin corrosion - 0.9405 94.05%
Ames mutagenesis - 0.6354 63.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7839 78.39%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.7542 75.42%
skin sensitisation - 0.9309 93.09%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.7242 72.42%
Acute Oral Toxicity (c) I 0.4167 41.67%
Estrogen receptor binding + 0.8299 82.99%
Androgen receptor binding + 0.7552 75.52%
Thyroid receptor binding + 0.6332 63.32%
Glucocorticoid receptor binding + 0.8110 81.10%
Aromatase binding + 0.7279 72.79%
PPAR gamma + 0.8492 84.92%
Honey bee toxicity - 0.6187 61.87%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5155 51.55%
Fish aquatic toxicity + 0.9263 92.63%

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 99.17% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.89% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.23% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.32% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.33% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.46% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.99% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 87.45% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.05% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 86.97% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.18% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.10% 92.94%
CHEMBL2581 P07339 Cathepsin D 85.82% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.08% 96.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.99% 91.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.86% 95.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.41% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 83.38% 92.50%
CHEMBL5028 O14672 ADAM10 82.96% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.90% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 80.79% 91.19%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.69% 96.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.14% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.02% 92.62%

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.
Hoodia gordonii

Cross-Links

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PubChem 16733244
LOTUS LTS0156729
wikiData Q104200177