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Briarellin c

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 c9d2e400-b47c-4038-bbd3-a613c50ade10
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name [(1S,2S,3R,4R,7R,8R,11S,12R,14R,17S)-14-butanoyloxy-4-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] octanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H50O8/c1-7-9-10-11-12-14-26(34)39-24-18-22(37-25(33)13-8-2)19(3)17-23-28-27-21(15-16-31(28,5)36)20(4)30(35)40-32(24,6)29(27)38-23/h20-24,27-29,36H,3,7-18H2,1-2,4-6H3/t20-,21+,22-,23+,24-,27+,28+,29+,31-,32+/m1/s1
InChI Key GJBKUEBHQHHBBC-CETGDUSRSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C32H50O8
Molecular Weight 562.70 g/mol
Exact Mass 562.35056855 g/mol
Topological Polar Surface Area (TPSA) 108.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 5.43
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Briarellin c

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9878 98.78%
Caco-2 - 0.7209 72.09%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6858 68.58%
OATP2B1 inhibitior - 0.7186 71.86%
OATP1B1 inhibitior + 0.8188 81.88%
OATP1B3 inhibitior + 0.8269 82.69%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9306 93.06%
P-glycoprotein inhibitior + 0.7610 76.10%
P-glycoprotein substrate + 0.6707 67.07%
CYP3A4 substrate + 0.7234 72.34%
CYP2C9 substrate - 0.8228 82.28%
CYP2D6 substrate - 0.8750 87.50%
CYP3A4 inhibition + 0.7161 71.61%
CYP2C9 inhibition - 0.5819 58.19%
CYP2C19 inhibition - 0.6060 60.60%
CYP2D6 inhibition - 0.9409 94.09%
CYP1A2 inhibition - 0.6466 64.66%
CYP2C8 inhibition + 0.6742 67.42%
CYP inhibitory promiscuity - 0.8817 88.17%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5543 55.43%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9033 90.33%
Skin irritation + 0.6087 60.87%
Skin corrosion - 0.9066 90.66%
Ames mutagenesis - 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5607 56.07%
Micronuclear - 0.8000 80.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8535 85.35%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.7542 75.42%
Acute Oral Toxicity (c) II 0.3742 37.42%
Estrogen receptor binding + 0.7560 75.60%
Androgen receptor binding + 0.7155 71.55%
Thyroid receptor binding - 0.5694 56.94%
Glucocorticoid receptor binding + 0.7353 73.53%
Aromatase binding + 0.6469 64.69%
PPAR gamma + 0.5964 59.64%
Honey bee toxicity - 0.7462 74.62%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.8268 82.68%
Fish aquatic toxicity + 0.9947 99.47%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.13% 97.25%
CHEMBL299 P17252 Protein kinase C alpha 98.22% 98.03%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.10% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.84% 96.09%
CHEMBL220 P22303 Acetylcholinesterase 95.64% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 95.62% 97.79%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.48% 99.17%
CHEMBL2581 P07339 Cathepsin D 93.09% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 92.76% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.21% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.63% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.26% 99.23%
CHEMBL1871 P10275 Androgen Receptor 89.07% 96.43%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.84% 92.94%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 88.38% 85.94%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.27% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.69% 92.62%
CHEMBL340 P08684 Cytochrome P450 3A4 87.57% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.21% 95.56%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 86.78% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.59% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.44% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.09% 95.89%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 84.96% 96.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.06% 94.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.87% 97.14%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.82% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.79% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.74% 100.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.26% 94.80%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.13% 96.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.95% 90.08%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 80.89% 91.81%
CHEMBL1902 P62942 FK506-binding protein 1A 80.51% 97.05%

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 15275617
LOTUS LTS0053402
wikiData Q104403679