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Pavoninin-5

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 747c7fcf-0683-4ab5-a59e-70861cacf1e3
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [(2R,6R)-6-[(3S,8R,9S,10R,13R,14S,15S,17R)-15-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate
SMILES (Canonical) CC(CCCC(C)C1CC(C2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)OC5C(C(C(C(O5)CO)O)O)NC(=O)C)COC(=O)C
SMILES (Isomeric) C[C@H](CCC[C@@H](C)[C@H]1C[C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)COC(=O)C
InChI InChI=1S/C37H61NO9/c1-20(19-45-23(4)41)8-7-9-21(2)28-17-29(46-35-32(38-22(3)40)34(44)33(43)30(18-39)47-35)31-26-11-10-24-16-25(42)12-14-36(24,5)27(26)13-15-37(28,31)6/h10,20-21,25-35,39,42-44H,7-9,11-19H2,1-6H3,(H,38,40)/t20-,21-,25+,26-,27+,28-,29+,30-,31-,32-,33-,34-,35-,36+,37-/m1/s1
InChI Key AGGNNZKNWLCKAW-FCVMGCFXSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C37H61NO9
Molecular Weight 663.90 g/mol
Exact Mass 663.43463252 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 3.87
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 11

Synonyms

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Pavoninin 5
UNII-N5QXY99Y6Z
N5QXY99Y6Z
94480-49-6
Cholest-5-en-3,15,26-triol
[(2R,6R)-6-[(3S,8R,9S,10R,13R,14S,15S,17R)-15-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate
beta-D-Glucopyranoside, (3-beta-15-alpha,25R)-26-(acetyloxy)-3-hydroxycholest-5-en-15-yl 2-(acetylamino)-2-deoxy-
PAVONININ-5 [MI]
SCHEMBL4998919
Q27284581
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Pavoninin-5

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5684 56.84%
Caco-2 - 0.8544 85.44%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6668 66.68%
OATP2B1 inhibitior - 0.5674 56.74%
OATP1B1 inhibitior + 0.8253 82.53%
OATP1B3 inhibitior + 0.9229 92.29%
MATE1 inhibitior - 0.9066 90.66%
OCT2 inhibitior - 0.8276 82.76%
BSEP inhibitior - 0.4875 48.75%
P-glycoprotein inhibitior + 0.7187 71.87%
P-glycoprotein substrate + 0.7833 78.33%
CYP3A4 substrate + 0.7597 75.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8763 87.63%
CYP3A4 inhibition - 0.9047 90.47%
CYP2C9 inhibition - 0.8947 89.47%
CYP2C19 inhibition - 0.8801 88.01%
CYP2D6 inhibition - 0.9368 93.68%
CYP1A2 inhibition - 0.8844 88.44%
CYP2C8 inhibition + 0.6756 67.56%
CYP inhibitory promiscuity - 0.8159 81.59%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5510 55.10%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9301 93.01%
Skin irritation - 0.6900 69.00%
Skin corrosion - 0.9327 93.27%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6962 69.62%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.5644 56.44%
skin sensitisation - 0.8738 87.38%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.4698 46.98%
Acute Oral Toxicity (c) III 0.6444 64.44%
Estrogen receptor binding + 0.7517 75.17%
Androgen receptor binding + 0.7242 72.42%
Thyroid receptor binding - 0.6009 60.09%
Glucocorticoid receptor binding + 0.7189 71.89%
Aromatase binding + 0.7133 71.33%
PPAR gamma + 0.6820 68.20%
Honey bee toxicity - 0.6884 68.84%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9121 91.21%

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 99.29% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.98% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.93% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.12% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 95.84% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.30% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.65% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.55% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.21% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.06% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 90.51% 97.79%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.42% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 88.89% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.16% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.83% 96.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.87% 89.05%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.60% 90.71%
CHEMBL5028 O14672 ADAM10 86.39% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.03% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 83.76% 94.73%
CHEMBL2514 O95665 Neurotensin receptor 2 83.67% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 83.43% 98.05%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.39% 89.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.05% 94.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.86% 96.90%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.46% 95.89%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.28% 89.67%
CHEMBL237 P41145 Kappa opioid receptor 82.01% 98.10%
CHEMBL340 P08684 Cytochrome P450 3A4 80.95% 91.19%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.84% 95.50%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.69% 85.00%
CHEMBL4581 P52732 Kinesin-like protein 1 80.65% 93.18%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.46% 95.71%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.46% 97.29%

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 21725061
LOTUS LTS0132190
wikiData Q27284581