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Pavoninin 6

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 e95ced5d-f756-4ca5-90b1-8a0f0fb7670a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [(2R,6R)-6-[(3S,5R,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-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate
SMILES (Canonical) CC(CCCC(C)C1CC(C2C1(CCC3C2C=CC4C3(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]2C=C[C@@H]4[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/h10-11,20-21,24-35,39,42-44H,7-9,12-19H2,1-6H3,(H,38,40)/t20-,21-,24+,25+,26-,27+,28-,29+,30-,31-,32-,33-,34-,35-,36+,37-/m1/s1
InChI Key PMUDSLBCMZIQTR-UNRUJWFYSA-N
Popularity 0 references 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 5.00
Atomic LogP (AlogP) 3.73
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Pavoninin 6

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6863 68.63%
Caco-2 - 0.8467 84.67%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6040 60.40%
OATP2B1 inhibitior - 0.5726 57.26%
OATP1B1 inhibitior + 0.7605 76.05%
OATP1B3 inhibitior + 0.9318 93.18%
MATE1 inhibitior - 0.9212 92.12%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.5640 56.40%
P-glycoprotein inhibitior + 0.7276 72.76%
P-glycoprotein substrate + 0.6901 69.01%
CYP3A4 substrate + 0.7510 75.10%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8767 87.67%
CYP3A4 inhibition - 0.8518 85.18%
CYP2C9 inhibition - 0.9122 91.22%
CYP2C19 inhibition - 0.8807 88.07%
CYP2D6 inhibition - 0.9418 94.18%
CYP1A2 inhibition - 0.9316 93.16%
CYP2C8 inhibition + 0.5630 56.30%
CYP inhibitory promiscuity - 0.8210 82.10%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6240 62.40%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9302 93.02%
Skin irritation - 0.7248 72.48%
Skin corrosion - 0.9401 94.01%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7762 77.62%
Micronuclear + 0.6900 69.00%
Hepatotoxicity - 0.5779 57.79%
skin sensitisation - 0.8891 88.91%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6288 62.88%
Acute Oral Toxicity (c) III 0.6188 61.88%
Estrogen receptor binding + 0.7501 75.01%
Androgen receptor binding + 0.6660 66.60%
Thyroid receptor binding - 0.6017 60.17%
Glucocorticoid receptor binding + 0.7331 73.31%
Aromatase binding + 0.6618 66.18%
PPAR gamma + 0.6979 69.79%
Honey bee toxicity - 0.6780 67.80%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.8664 86.64%

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 99.26% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.77% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.52% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.75% 97.25%
CHEMBL2581 P07339 Cathepsin D 94.02% 98.95%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 93.29% 95.58%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.99% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 91.03% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.17% 97.09%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.74% 89.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.42% 96.61%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.14% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.74% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 87.26% 98.05%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.60% 94.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.21% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.98% 96.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.92% 93.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.29% 97.29%
CHEMBL5028 O14672 ADAM10 84.76% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 84.59% 92.50%
CHEMBL2514 O95665 Neurotensin receptor 2 84.41% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.98% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.90% 91.19%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.85% 97.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.40% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.54% 95.89%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.37% 95.71%
CHEMBL237 P41145 Kappa opioid receptor 82.23% 98.10%
CHEMBL2996 Q05655 Protein kinase C delta 82.13% 97.79%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.79% 91.24%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.79% 95.50%
CHEMBL4581 P52732 Kinesin-like protein 1 81.04% 93.18%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 80.58% 97.86%

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 21725065
LOTUS LTS0114635
wikiData Q105211746