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(3R)-4-[[(2R)-1-[[(2S)-1-[[(2R)-1-[(2S,4R)-2-[[(2S)-1-[[(2R)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[(3-hydroxy-9-methyldecanoyl)amino]-4-oxobutanoic 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

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Internal ID 2ad736e0-f167-42bf-b235-dd1dda26f024
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (3R)-4-[[(2R)-1-[[(2S)-1-[[(2R)-1-[(2S,4R)-2-[[(2S)-1-[[(2R)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[(3-hydroxy-9-methyldecanoyl)amino]-4-oxobutanoic acid
SMILES (Canonical) CC(C)CCCCCC(CC(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CO)C(=O)NC(C(C)C)C(=O)N2CC(CC2C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CC3=CC=CC=C3)C(=O)O)O)O
SMILES (Isomeric) CC(C)CCCCCC(CC(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(C)C)C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)O)O
InChI InChI=1S/C55H82N8O16/c1-31(2)16-10-7-15-21-36(66)26-45(68)56-40(27-46(69)70)50(73)58-39(23-34-17-11-8-12-18-34)49(72)60-43(30-65)52(75)62-47(33(5)6)54(77)63-28-37(67)25-44(63)53(76)61-42(29-64)51(74)57-38(22-32(3)4)48(71)59-41(55(78)79)24-35-19-13-9-14-20-35/h8-9,11-14,17-20,31-33,36-44,47,64-67H,7,10,15-16,21-30H2,1-6H3,(H,56,68)(H,57,74)(H,58,73)(H,59,71)(H,60,72)(H,61,76)(H,62,75)(H,69,70)(H,78,79)/t36?,37-,38-,39-,40-,41+,42+,43+,44+,47-/m1/s1
InChI Key MWNLJNAPIYDPPC-FJVLBHDXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C55H82N8O16
Molecular Weight 1111.30 g/mol
Exact Mass 1110.58487856 g/mol
Topological Polar Surface Area (TPSA) 380.00 Ų
XlogP 2.60
Atomic LogP (AlogP) -0.57
H-Bond Acceptor 14
H-Bond Donor 13
Rotatable Bonds 34

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3R)-4-[[(2R)-1-[[(2S)-1-[[(2R)-1-[(2S,4R)-2-[[(2S)-1-[[(2R)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[(3-hydroxy-9-methyldecanoyl)amino]-4-oxobutanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6360 63.60%
Caco-2 - 0.8671 86.71%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.6085 60.85%
OATP2B1 inhibitior - 0.8600 86.00%
OATP1B1 inhibitior + 0.8769 87.69%
OATP1B3 inhibitior + 0.9131 91.31%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9588 95.88%
P-glycoprotein inhibitior + 0.7414 74.14%
P-glycoprotein substrate + 0.8526 85.26%
CYP3A4 substrate + 0.7262 72.62%
CYP2C9 substrate - 0.5851 58.51%
CYP2D6 substrate - 0.8431 84.31%
CYP3A4 inhibition - 0.6754 67.54%
CYP2C9 inhibition - 0.8561 85.61%
CYP2C19 inhibition - 0.8448 84.48%
CYP2D6 inhibition - 0.8873 88.73%
CYP1A2 inhibition - 0.9671 96.71%
CYP2C8 inhibition + 0.5363 53.63%
CYP inhibitory promiscuity - 0.8894 88.94%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6481 64.81%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.8974 89.74%
Skin irritation - 0.7931 79.31%
Skin corrosion - 0.9395 93.95%
Ames mutagenesis - 0.8500 85.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7344 73.44%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.5011 50.11%
skin sensitisation - 0.9053 90.53%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8412 84.12%
Acute Oral Toxicity (c) III 0.6607 66.07%
Estrogen receptor binding + 0.7125 71.25%
Androgen receptor binding + 0.6968 69.68%
Thyroid receptor binding + 0.5923 59.23%
Glucocorticoid receptor binding + 0.6797 67.97%
Aromatase binding + 0.6004 60.04%
PPAR gamma + 0.7763 77.63%
Honey bee toxicity - 0.7985 79.85%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5869 58.69%
Fish aquatic toxicity + 0.9352 93.52%

Targets

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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 99.96% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.82% 96.61%
CHEMBL4801 P29466 Caspase-1 98.70% 96.85%
CHEMBL221 P23219 Cyclooxygenase-1 98.59% 90.17%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 98.25% 98.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.95% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.36% 93.56%
CHEMBL1255126 O15151 Protein Mdm4 96.34% 90.20%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.13% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.23% 91.11%
CHEMBL237 P41145 Kappa opioid receptor 94.96% 98.10%
CHEMBL4072 P07858 Cathepsin B 94.94% 93.67%
CHEMBL2514 O95665 Neurotensin receptor 2 94.11% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 94.06% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.22% 95.56%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 92.84% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.10% 90.71%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 92.07% 97.23%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.63% 93.00%
CHEMBL3468 P55210 Caspase-7 91.59% 95.68%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 91.41% 97.50%
CHEMBL4123 P30989 Neurotensin receptor 1 90.82% 96.67%
CHEMBL3776 Q14790 Caspase-8 90.31% 97.06%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.94% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.67% 96.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.01% 97.21%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 88.43% 88.42%
CHEMBL340 P08684 Cytochrome P450 3A4 87.68% 91.19%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 87.22% 100.00%
CHEMBL5028 O14672 ADAM10 87.08% 97.50%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 86.91% 97.64%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.29% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.56% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.79% 82.69%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.70% 96.47%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.96% 91.81%
CHEMBL1873 P00750 Tissue-type plasminogen activator 83.71% 93.33%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 83.08% 92.80%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 82.79% 96.03%
CHEMBL220 P22303 Acetylcholinesterase 81.30% 94.45%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 81.27% 97.43%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 10630021
LOTUS LTS0137042
wikiData Q105173670