PlantaeDB Logo
Login Sign-up

(4-sulfooxyphenyl)methyl 3-(1H-indol-3-yl)-2-[[4-methyl-2-(methylamino)hexanoyl]amino]propanoate

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 d55e69bc-6768-4ae9-9376-410f8de9a57a
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (4-sulfooxyphenyl)methyl 3-(1H-indol-3-yl)-2-[[4-methyl-2-(methylamino)hexanoyl]amino]propanoate
SMILES (Canonical) CCC(C)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)OCC3=CC=C(C=C3)OS(=O)(=O)O)NC
SMILES (Isomeric) CCC(C)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)OCC3=CC=C(C=C3)OS(=O)(=O)O)NC
InChI InChI=1S/C26H33N3O7S/c1-4-17(2)13-23(27-3)25(30)29-24(14-19-15-28-22-8-6-5-7-21(19)22)26(31)35-16-18-9-11-20(12-10-18)36-37(32,33)34/h5-12,15,17,23-24,27-28H,4,13-14,16H2,1-3H3,(H,29,30)(H,32,33,34)
InChI Key RMBCXXFJOKTZFD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C26H33N3O7S
Molecular Weight 531.60 g/mol
Exact Mass 531.20392157 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 3.14
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 13

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (4-sulfooxyphenyl)methyl 3-(1H-indol-3-yl)-2-[[4-methyl-2-(methylamino)hexanoyl]amino]propanoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9227 92.27%
Caco-2 - 0.8421 84.21%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.3463 34.63%
OATP2B1 inhibitior - 0.8588 85.88%
OATP1B1 inhibitior + 0.8972 89.72%
OATP1B3 inhibitior + 0.9314 93.14%
MATE1 inhibitior - 0.7209 72.09%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9943 99.43%
P-glycoprotein inhibitior + 0.8350 83.50%
P-glycoprotein substrate + 0.5965 59.65%
CYP3A4 substrate + 0.6782 67.82%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7611 76.11%
CYP3A4 inhibition - 0.6086 60.86%
CYP2C9 inhibition - 0.7006 70.06%
CYP2C19 inhibition - 0.6963 69.63%
CYP2D6 inhibition - 0.8507 85.07%
CYP1A2 inhibition - 0.6925 69.25%
CYP2C8 inhibition + 0.5996 59.96%
CYP inhibitory promiscuity - 0.7108 71.08%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5861 58.61%
Carcinogenicity (trinary) Non-required 0.6369 63.69%
Eye corrosion - 0.9759 97.59%
Eye irritation - 0.9638 96.38%
Skin irritation - 0.7718 77.18%
Skin corrosion - 0.9172 91.72%
Ames mutagenesis - 0.7070 70.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8294 82.94%
Micronuclear + 0.9000 90.00%
Hepatotoxicity - 0.6407 64.07%
skin sensitisation - 0.8488 84.88%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.6325 63.25%
Acute Oral Toxicity (c) III 0.5693 56.93%
Estrogen receptor binding + 0.6813 68.13%
Androgen receptor binding + 0.8262 82.62%
Thyroid receptor binding - 0.4906 49.06%
Glucocorticoid receptor binding + 0.6665 66.65%
Aromatase binding - 0.5656 56.56%
PPAR gamma + 0.6963 69.63%
Honey bee toxicity - 0.7061 70.61%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9877 98.77%

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
CHEMBL2581 P07339 Cathepsin D 99.24% 98.95%
CHEMBL3837 P07711 Cathepsin L 97.87% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.12% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.28% 97.64%
CHEMBL255 P29275 Adenosine A2b receptor 93.83% 98.59%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.83% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.58% 99.17%
CHEMBL2179 P04062 Beta-glucocerebrosidase 90.49% 85.31%
CHEMBL221 P23219 Cyclooxygenase-1 89.92% 90.17%
CHEMBL1808 P12821 Angiotensin-converting enzyme 88.78% 93.39%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 88.39% 92.67%
CHEMBL2535 P11166 Glucose transporter 88.39% 98.75%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 88.08% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.70% 94.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.61% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.39% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.57% 96.00%
CHEMBL1801 P00747 Plasminogen 85.31% 92.44%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.02% 95.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.51% 97.14%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.79% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.03% 95.50%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 82.47% 83.57%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 82.25% 91.81%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.20% 90.08%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 81.00% 95.48%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.14% 96.95%
CHEMBL3401 O75469 Pregnane X receptor 80.01% 94.73%

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 162948123
LOTUS LTS0180433
wikiData Q105240678