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Pavoninin-4

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 8e4ede7e-eb0c-463d-99fd-0430ca3b6bf0
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [(2R,6R)-6-[(3R,5S,8R,9S,10S,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-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H63NO9/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/h20-21,24-35,39,42-44H,7-19H2,1-6H3,(H,38,40)/t20-,21-,24+,25-,26-,27+,28-,29+,30-,31-,32-,33-,34-,35-,36+,37-/m1/s1
InChI Key WXOGDJTTZMLWNJ-HMSUEKJRSA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C37H63NO9
Molecular Weight 665.90 g/mol
Exact Mass 665.45028259 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 3.95
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 11

Synonyms

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Pavoninin 4
94359-66-7
YIG180HV2J
[(2R,6R)-6-[(3R,5S,8R,9S,10S,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-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate
UNII-YIG180HV2J
PAVONININ-4 [MI]
Q27294537
(3.ALPHA.,5.ALPHA.,15.ALPHA.,25R)-26-(ACETYLOXY)-3-HYDROXYCHOLESTAN-15-YL 2-(ACETYLAMINO)-2-DEOXY-.BETA.-D-GLUCOPYRANOSIDE
.BETA.-D-GLUCOPYRANOSIDE, (3.ALPHA.,5.ALPHA.,15.ALPHA.,25R)-26-(ACETYLOXY)-3-HYDROXYCHOLESTAN-15-YL 2-(ACETYLAMINO)-2-DEOXY-
beta-D-Glucopyranoside, (3alpha,5alpha,15alpha,25R)-26-(acetyloxy)-3-hydroxycholestan-15-yl 2-(acetylamino)-2-deoxy-

2D Structure

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2D Structure of Pavoninin-4

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7784 77.84%
Caco-2 - 0.8597 85.97%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5842 58.42%
OATP2B1 inhibitior - 0.5623 56.23%
OATP1B1 inhibitior + 0.7260 72.60%
OATP1B3 inhibitior + 0.9338 93.38%
MATE1 inhibitior - 0.9212 92.12%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.5851 58.51%
P-glycoprotein inhibitior + 0.7035 70.35%
P-glycoprotein substrate + 0.6967 69.67%
CYP3A4 substrate + 0.7589 75.89%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8735 87.35%
CYP3A4 inhibition - 0.8696 86.96%
CYP2C9 inhibition - 0.9170 91.70%
CYP2C19 inhibition - 0.8834 88.34%
CYP2D6 inhibition - 0.9429 94.29%
CYP1A2 inhibition - 0.9341 93.41%
CYP2C8 inhibition + 0.5616 56.16%
CYP inhibitory promiscuity - 0.8273 82.73%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6501 65.01%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9193 91.93%
Skin irritation - 0.7467 74.67%
Skin corrosion - 0.9404 94.04%
Ames mutagenesis - 0.6578 65.78%
Human Ether-a-go-go-Related Gene inhibition - 0.3623 36.23%
Micronuclear + 0.6800 68.00%
Hepatotoxicity - 0.5871 58.71%
skin sensitisation - 0.8979 89.79%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.4886 48.86%
Acute Oral Toxicity (c) III 0.6042 60.42%
Estrogen receptor binding + 0.6914 69.14%
Androgen receptor binding + 0.6743 67.43%
Thyroid receptor binding - 0.6287 62.87%
Glucocorticoid receptor binding + 0.6889 68.89%
Aromatase binding + 0.7019 70.19%
PPAR gamma + 0.6569 65.69%
Honey bee toxicity - 0.6864 68.64%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.7471 74.71%

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 98.82% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.37% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.27% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.81% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.63% 95.89%
CHEMBL2094135 Q96BI3 Gamma-secretase 92.21% 98.05%
CHEMBL237 P41145 Kappa opioid receptor 92.02% 98.10%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 90.72% 95.36%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 90.35% 95.58%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.80% 97.09%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.35% 89.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.15% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.83% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.65% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.35% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 88.30% 92.50%
CHEMBL2581 P07339 Cathepsin D 88.08% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 87.44% 97.79%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.11% 93.56%
CHEMBL2514 O95665 Neurotensin receptor 2 86.99% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.88% 96.77%
CHEMBL220 P22303 Acetylcholinesterase 86.84% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 86.61% 91.19%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.54% 89.05%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.40% 91.24%
CHEMBL4581 P52732 Kinesin-like protein 1 86.11% 93.18%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.10% 95.71%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 85.91% 96.00%
CHEMBL226 P30542 Adenosine A1 receptor 85.45% 95.93%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.28% 100.00%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 85.24% 97.86%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.08% 97.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.77% 95.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.56% 96.00%
CHEMBL5028 O14672 ADAM10 84.29% 97.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.84% 90.71%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.49% 96.21%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.29% 94.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.70% 94.66%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.78% 95.83%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.79% 82.50%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 80.55% 91.65%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.31% 96.90%

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 11578357
LOTUS LTS0044866
wikiData Q27294537