PlantaeDB Logo
Login Sign-up

benzoyl benzenecarboperoxoate;(2S,4R)-N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide

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

Top
Internal ID b035b5e9-d9bd-43b4-bc71-d943930974ed
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoyl peroxides
IUPAC Name benzoyl benzenecarboperoxoate;(2S,4R)-N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C18H33ClN2O5S.C14H10O4/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4;15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25);1-10H/t9?,10-,11+,12?,13+,14-,15-,16-,18-;/m1./s1
InChI Key FDCJRJKVESWRDK-GQYOKNPUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C32H43ClN2O9S
Molecular Weight 667.20 g/mol
Exact Mass 666.2377798 g/mol
Topological Polar Surface Area (TPSA) 180.00 Ų
XlogP 0.00
Atomic LogP (AlogP) 3.00
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of benzoyl benzenecarboperoxoate;(2S,4R)-N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7316 73.16%
Caco-2 - 0.7495 74.95%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Lysosomes 0.4781 47.81%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9106 91.06%
OATP1B3 inhibitior + 0.9273 92.73%
MATE1 inhibitior - 0.9220 92.20%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.6348 63.48%
P-glycoprotein inhibitior - 0.5608 56.08%
P-glycoprotein substrate + 0.8724 87.24%
CYP3A4 substrate + 0.7437 74.37%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7889 78.89%
CYP3A4 inhibition - 0.6106 61.06%
CYP2C9 inhibition - 0.7301 73.01%
CYP2C19 inhibition - 0.7517 75.17%
CYP2D6 inhibition - 0.8509 85.09%
CYP1A2 inhibition - 0.8595 85.95%
CYP2C8 inhibition - 0.8694 86.94%
CYP inhibitory promiscuity - 0.7901 79.01%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5694 56.94%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.9691 96.91%
Skin irritation - 0.7592 75.92%
Skin corrosion - 0.9218 92.18%
Ames mutagenesis - 0.6474 64.74%
Human Ether-a-go-go-Related Gene inhibition - 0.6691 66.91%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.7125 71.25%
skin sensitisation - 0.8526 85.26%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.5271 52.71%
Acute Oral Toxicity (c) III 0.7123 71.23%
Estrogen receptor binding - 0.4859 48.59%
Androgen receptor binding - 0.5912 59.12%
Thyroid receptor binding - 0.5480 54.80%
Glucocorticoid receptor binding - 0.6907 69.07%
Aromatase binding + 0.5310 53.10%
PPAR gamma - 0.5380 53.80%
Honey bee toxicity - 0.7266 72.66%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9800 98.00%

Targets

Top

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
CHEMBL221 P23219 Cyclooxygenase-1 99.61% 90.17%
CHEMBL240 Q12809 HERG 99.03% 89.76%
CHEMBL2581 P07339 Cathepsin D 98.70% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.26% 96.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 95.41% 97.21%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.46% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.55% 99.17%
CHEMBL321 P14780 Matrix metalloproteinase 9 89.60% 92.12%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.26% 97.14%
CHEMBL4208 P20618 Proteasome component C5 88.78% 90.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.23% 100.00%
CHEMBL5028 O14672 ADAM10 86.20% 97.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.98% 96.95%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 85.87% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.63% 95.56%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.13% 98.33%
CHEMBL2535 P11166 Glucose transporter 84.18% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.38% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 83.37% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.18% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.78% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.30% 95.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.07% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.12% 96.00%

Plants that contains it

Top
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

Top
PubChem 3086684
NPASS NPC81760