PlantaeDB Logo
Login Sign-up

4-(dipropylsulfamoyl)benzoic acid;N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide

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 47a242fc-6b2f-4bb3-b9de-13d85c896003
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzenesulfonamides
IUPAC Name 4-(dipropylsulfamoyl)benzoic acid;N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
SMILES (Canonical) CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O.CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
SMILES (Isomeric) CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O.CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
InChI InChI=1S/C22H25NO6.C13H19NO4S/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16;1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24);5-8H,3-4,9-10H2,1-2H3,(H,15,16)
InChI Key WFUGJIWKCBYGJL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C35H44N2O10S
Molecular Weight 684.80 g/mol
Exact Mass 684.27166678 g/mol
Topological Polar Surface Area (TPSA) 166.00 Ų
XlogP 0.00
Atomic LogP (AlogP) 5.07
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 12

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 4-(dipropylsulfamoyl)benzoic acid;N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9688 96.88%
Caco-2 + 0.5842 58.42%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.7714 77.14%
Subcellular localzation Mitochondria 0.3524 35.24%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8878 88.78%
OATP1B3 inhibitior + 0.9362 93.62%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9316 93.16%
P-glycoprotein inhibitior - 0.4842 48.42%
P-glycoprotein substrate + 0.9388 93.88%
CYP3A4 substrate + 0.7252 72.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8732 87.32%
CYP3A4 inhibition - 0.5854 58.54%
CYP2C9 inhibition - 0.5161 51.61%
CYP2C19 inhibition - 0.7129 71.29%
CYP2D6 inhibition - 0.8852 88.52%
CYP1A2 inhibition - 0.7719 77.19%
CYP2C8 inhibition + 0.9662 96.62%
CYP inhibitory promiscuity - 0.6596 65.96%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5704 57.04%
Carcinogenicity (trinary) Non-required 0.6420 64.20%
Eye corrosion - 0.9826 98.26%
Eye irritation - 0.9488 94.88%
Skin irritation - 0.7785 77.85%
Skin corrosion - 0.9280 92.80%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5485 54.85%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8517 85.17%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.6810 68.10%
Acute Oral Toxicity (c) III 0.5903 59.03%
Estrogen receptor binding + 0.7067 70.67%
Androgen receptor binding + 0.7981 79.81%
Thyroid receptor binding + 0.6562 65.62%
Glucocorticoid receptor binding + 0.7329 73.29%
Aromatase binding - 0.6356 63.56%
PPAR gamma + 0.7349 73.49%
Honey bee toxicity - 0.8243 82.43%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 98.91% 96.38%
CHEMBL261 P00915 Carbonic anhydrase I 98.07% 96.76%
CHEMBL2581 P07339 Cathepsin D 97.85% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.31% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.37% 99.17%
CHEMBL1255126 O15151 Protein Mdm4 92.04% 90.20%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.86% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 91.81% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.47% 95.56%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 90.85% 95.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.14% 86.33%
CHEMBL4040 P28482 MAP kinase ERK2 89.81% 83.82%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.39% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.94% 93.03%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 88.84% 96.09%
CHEMBL2535 P11166 Glucose transporter 88.41% 98.75%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.02% 94.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.01% 96.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.53% 96.90%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.59% 93.99%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.03% 95.89%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.78% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.57% 96.95%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.81% 95.83%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.36% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.07% 97.14%
CHEMBL217 P14416 Dopamine D2 receptor 82.30% 95.62%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.07% 98.75%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.57% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.30% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.00% 89.00%

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 24848032
NPASS NPC54962