PlantaeDB Logo
Login Sign-up

2-[[3,12-Di(butan-2-yl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid

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 3e964461-78d1-4cf6-965e-002d2a729027
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-[[3,12-di(butan-2-yl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C49H67N7O10/c1-6-30(3)41-45(61)50-28-12-11-15-37(52-49(66)53-39(48(64)65)29-34-18-24-36(58)25-19-34)43(59)54-42(31(4)7-2)46(62)51-38(26-20-32-13-9-8-10-14-32)47(63)56(5)40(44(60)55-41)27-21-33-16-22-35(57)23-17-33/h8-10,13-14,16-19,22-25,30-31,37-42,57-58H,6-7,11-12,15,20-21,26-29H2,1-5H3,(H,50,61)(H,51,62)(H,54,59)(H,55,60)(H,64,65)(H2,52,53,66)
InChI Key NJBYXGADSAVGAJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C49H67N7O10
Molecular Weight 914.10 g/mol
Exact Mass 913.49494136 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP 6.20
Atomic LogP (AlogP) 3.70
H-Bond Acceptor 9
H-Bond Donor 9
Rotatable Bonds 15

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[[3,12-Di(butan-2-yl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6043 60.43%
Caco-2 - 0.8714 87.14%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.5172 51.72%
OATP2B1 inhibitior - 0.7115 71.15%
OATP1B1 inhibitior + 0.8203 82.03%
OATP1B3 inhibitior + 0.9299 92.99%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8831 88.31%
P-glycoprotein inhibitior + 0.7473 74.73%
P-glycoprotein substrate + 0.8384 83.84%
CYP3A4 substrate + 0.7039 70.39%
CYP2C9 substrate + 0.6075 60.75%
CYP2D6 substrate - 0.8531 85.31%
CYP3A4 inhibition + 0.5000 50.00%
CYP2C9 inhibition - 0.7326 73.26%
CYP2C19 inhibition - 0.7617 76.17%
CYP2D6 inhibition - 0.8656 86.56%
CYP1A2 inhibition - 0.9219 92.19%
CYP2C8 inhibition + 0.6550 65.50%
CYP inhibitory promiscuity - 0.8682 86.82%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7700 77.00%
Carcinogenicity (trinary) Non-required 0.6625 66.25%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9066 90.66%
Skin irritation - 0.7854 78.54%
Skin corrosion - 0.9383 93.83%
Ames mutagenesis - 0.7054 70.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6716 67.16%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.5731 57.31%
skin sensitisation - 0.8891 88.91%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7143 71.43%
Acute Oral Toxicity (c) III 0.6792 67.92%
Estrogen receptor binding + 0.8132 81.32%
Androgen receptor binding + 0.7607 76.07%
Thyroid receptor binding + 0.5889 58.89%
Glucocorticoid receptor binding + 0.6209 62.09%
Aromatase binding + 0.5864 58.64%
PPAR gamma + 0.7839 78.39%
Honey bee toxicity - 0.7963 79.63%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9501 95.01%

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 99.95% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.07% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.81% 95.93%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.11% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.08% 94.45%
CHEMBL268 P43235 Cathepsin K 93.95% 96.85%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 93.06% 92.67%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.41% 93.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.99% 97.64%
CHEMBL221 P23219 Cyclooxygenase-1 91.86% 90.17%
CHEMBL4072 P07858 Cathepsin B 90.77% 93.67%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.69% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.31% 97.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.85% 94.62%
CHEMBL1808 P12821 Angiotensin-converting enzyme 87.14% 93.39%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.13% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.13% 95.56%
CHEMBL236 P41143 Delta opioid receptor 85.92% 99.35%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.84% 95.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.34% 95.50%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 85.03% 94.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.84% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.14% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.81% 99.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.75% 100.00%
CHEMBL2535 P11166 Glucose transporter 81.22% 98.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.76% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.25% 95.89%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.25% 98.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.14% 100.00%

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 75582809
LOTUS LTS0176131
wikiData Q104172551