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Pavoninin-2

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 3f192d7b-ba96-4e0f-b502-67f3f1992cae
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(7R,8S,9S,10R,13R,14S,17R)-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy]oxan-3-yl]acetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H57NO8/c1-19(17-37)7-6-8-20(2)24-9-10-25-29-26(12-14-35(24,25)5)34(4)13-11-23(40)15-22(34)16-27(29)43-33-30(36-21(3)39)32(42)31(41)28(18-38)44-33/h15,19-20,24-33,37-38,41-42H,6-14,16-18H2,1-5H3,(H,36,39)/t19-,20-,24-,25+,26+,27-,28-,29+,30-,31-,32-,33-,34+,35-/m1/s1
InChI Key QNHDDIVDUQBTLD-PJZAZJGPSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C35H57NO8
Molecular Weight 619.80 g/mol
Exact Mass 619.40841778 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 4.30

Synonyms

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5B0MU3ZQTH
94426-00-3
Pavoninin 2
UNII-5B0MU3ZQTH
Q27261764
CHOLEST-4-EN-3-ONE, 7-((2-(ACETYLAMINO)-2-DEOXY-.BETA.-D-GLUCOPYRANOSYL)OXY)-26-HYDROXY-, (7.ALPHA.,25R)-

2D Structure

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2D Structure of Pavoninin-2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

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 99.25% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.26% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.06% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 95.95% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.47% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.73% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.17% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.48% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.57% 97.25%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.98% 93.04%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.59% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.97% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.50% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.23% 99.17%
CHEMBL1871 P10275 Androgen Receptor 86.41% 96.43%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.00% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 85.48% 91.19%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.24% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.86% 97.09%
CHEMBL5028 O14672 ADAM10 84.74% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.09% 89.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.39% 96.90%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.89% 99.23%
CHEMBL5255 O00206 Toll-like receptor 4 81.38% 92.50%
CHEMBL255 P29275 Adenosine A2b receptor 81.20% 98.59%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.99% 91.24%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.58% 93.00%
CHEMBL237 P41145 Kappa opioid receptor 80.43% 98.10%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.26% 97.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.02% 90.08%

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.
There are no matching plants.

Cross-Links

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PubChem 21725056
LOTUS LTS0167329
wikiData Q27261764