PlantaeDB Logo
Login Sign-up

CID 10724933

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 d98854b5-10a2-4445-accc-49301f4ba2f2
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-methylbutanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[3-(4-aminobutylamino)propylamino]-3-phenylpropan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-methylbutanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C60H92N12O9/c1-11-58(8,69-50(75)41(4)65-53(78)57(6,7)72-56(81)60(10,13-3)71-51(76)47(66-42(5)73)37-44-28-19-15-20-29-44)54(79)64-40-49(74)68-48(38-45-30-21-16-22-31-45)52(77)70-59(9,12-2)55(80)67-46(36-43-26-17-14-18-27-43)39-63-35-25-34-62-33-24-23-32-61/h14-22,26-31,41,46-48,62-63H,11-13,23-25,32-40,61H2,1-10H3,(H,64,79)(H,65,78)(H,66,73)(H,67,80)(H,68,74)(H,69,75)(H,70,77)(H,71,76)(H,72,81)/t41-,46-,47-,48-,58-,59-,60-/m0/s1
InChI Key RNBLAEPFMPJRIZ-JCXXQLBHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C60H92N12O9
Molecular Weight 1125.40 g/mol
Exact Mass 1124.71102256 g/mol
Topological Polar Surface Area (TPSA) 312.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 1.87
H-Bond Acceptor 12
H-Bond Donor 12
Rotatable Bonds 36

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of CID 10724933

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8819 88.19%
Caco-2 - 0.8606 86.06%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Lysosomes 0.5468 54.68%
OATP2B1 inhibitior - 0.8590 85.90%
OATP1B1 inhibitior + 0.8599 85.99%
OATP1B3 inhibitior + 0.9390 93.90%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9828 98.28%
P-glycoprotein inhibitior + 0.7457 74.57%
P-glycoprotein substrate + 0.8968 89.68%
CYP3A4 substrate + 0.6755 67.55%
CYP2C9 substrate - 0.8297 82.97%
CYP2D6 substrate - 0.6905 69.05%
CYP3A4 inhibition + 0.7221 72.21%
CYP2C9 inhibition - 0.8387 83.87%
CYP2C19 inhibition - 0.7175 71.75%
CYP2D6 inhibition - 0.7319 73.19%
CYP1A2 inhibition - 0.8767 87.67%
CYP2C8 inhibition + 0.6167 61.67%
CYP inhibitory promiscuity - 0.9223 92.23%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.6724 67.24%
Eye corrosion - 0.9827 98.27%
Eye irritation - 0.8974 89.74%
Skin irritation - 0.8222 82.22%
Skin corrosion - 0.9449 94.49%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7056 70.56%
Micronuclear + 0.5200 52.00%
Hepatotoxicity + 0.6446 64.46%
skin sensitisation - 0.8817 88.17%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.5595 55.95%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.7437 74.37%
Acute Oral Toxicity (c) III 0.6737 67.37%
Estrogen receptor binding + 0.7034 70.34%
Androgen receptor binding + 0.7479 74.79%
Thyroid receptor binding + 0.6070 60.70%
Glucocorticoid receptor binding + 0.7089 70.89%
Aromatase binding + 0.7106 71.06%
PPAR gamma + 0.7566 75.66%
Honey bee toxicity - 0.8372 83.72%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9161 91.61%

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 99.84% 98.95%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 98.25% 97.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.19% 96.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 96.03% 95.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.01% 91.11%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.65% 97.29%
CHEMBL1914 P06276 Butyrylcholinesterase 94.46% 95.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.48% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 93.39% 90.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 93.35% 100.00%
CHEMBL1255126 O15151 Protein Mdm4 92.96% 90.20%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 92.74% 96.67%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 92.64% 89.33%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 92.31% 98.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.07% 95.56%
CHEMBL3837 P07711 Cathepsin L 89.73% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.65% 94.45%
CHEMBL2664 P23526 Adenosylhomocysteinase 88.59% 86.67%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.02% 96.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.48% 97.14%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 86.42% 96.28%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.41% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 86.02% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 85.37% 94.73%
CHEMBL2535 P11166 Glucose transporter 83.65% 98.75%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.37% 95.00%
CHEMBL3891 P07384 Calpain 1 82.17% 93.04%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 80.78% 80.00%

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 10724933
LOTUS LTS0081136
wikiData Q77384744