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4-[2-[[4-[[2-[[2-(Butanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoylamino]-3-hydroxy-5-phenylpentanoic 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 051690d5-a3bd-4afb-936d-47346c5c46e2
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 4-[2-[[4-[[2-[[2-(butanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoylamino]-3-hydroxy-5-phenylpentanoic acid
SMILES (Canonical) CCCC(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(CC(=O)NC(C)C(=O)NC(CC1=CC=CC=C1)C(CC(=O)O)O)O
SMILES (Isomeric) CCCC(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(CC(=O)NC(C)C(=O)NC(CC1=CC=CC=C1)C(CC(=O)O)O)O
InChI InChI=1S/C36H59N5O9/c1-9-13-29(44)40-32(21(4)5)36(50)41-33(22(6)7)35(49)39-25(16-20(2)3)27(42)18-30(45)37-23(8)34(48)38-26(28(43)19-31(46)47)17-24-14-11-10-12-15-24/h10-12,14-15,20-23,25-28,32-33,42-43H,9,13,16-19H2,1-8H3,(H,37,45)(H,38,48)(H,39,49)(H,40,44)(H,41,50)(H,46,47)
InChI Key NFCYERBVBGKUEY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H59N5O9
Molecular Weight 705.90 g/mol
Exact Mass 705.43127848 g/mol
Topological Polar Surface Area (TPSA) 223.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 1.42
H-Bond Acceptor 8
H-Bond Donor 8
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[2-[[4-[[2-[[2-(Butanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoylamino]-3-hydroxy-5-phenylpentanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8440 84.40%
Caco-2 - 0.8690 86.90%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7853 78.53%
OATP2B1 inhibitior + 0.7145 71.45%
OATP1B1 inhibitior + 0.8801 88.01%
OATP1B3 inhibitior + 0.9262 92.62%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9072 90.72%
BSEP inhibitior + 0.7166 71.66%
P-glycoprotein inhibitior + 0.5897 58.97%
P-glycoprotein substrate + 0.8197 81.97%
CYP3A4 substrate + 0.6045 60.45%
CYP2C9 substrate + 0.6491 64.91%
CYP2D6 substrate - 0.8315 83.15%
CYP3A4 inhibition - 0.6673 66.73%
CYP2C9 inhibition - 0.8273 82.73%
CYP2C19 inhibition - 0.8177 81.77%
CYP2D6 inhibition - 0.9041 90.41%
CYP1A2 inhibition - 0.8986 89.86%
CYP2C8 inhibition - 0.7130 71.30%
CYP inhibitory promiscuity - 0.9230 92.30%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8311 83.11%
Carcinogenicity (trinary) Non-required 0.6811 68.11%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9161 91.61%
Skin irritation - 0.8597 85.97%
Skin corrosion - 0.9676 96.76%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4755 47.55%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.6429 64.29%
skin sensitisation - 0.9139 91.39%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.7109 71.09%
Acute Oral Toxicity (c) III 0.6858 68.58%
Estrogen receptor binding + 0.7990 79.90%
Androgen receptor binding + 0.5531 55.31%
Thyroid receptor binding + 0.5166 51.66%
Glucocorticoid receptor binding + 0.6761 67.61%
Aromatase binding + 0.6217 62.17%
PPAR gamma + 0.5756 57.56%
Honey bee toxicity - 0.9183 91.83%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.8201 82.01%

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 99.97% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 99.81% 90.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 95.67% 100.00%
CHEMBL230 P35354 Cyclooxygenase-2 94.11% 89.63%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.80% 99.17%
CHEMBL1255126 O15151 Protein Mdm4 92.85% 90.20%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.37% 91.11%
CHEMBL3308 P55212 Caspase-6 91.35% 97.56%
CHEMBL3776 Q14790 Caspase-8 90.27% 97.06%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.89% 96.09%
CHEMBL2535 P11166 Glucose transporter 89.59% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.57% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.40% 93.56%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 86.70% 97.23%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.89% 95.50%
CHEMBL4447 Q9Y337 Kallikrein 5 85.63% 87.50%
CHEMBL4040 P28482 MAP kinase ERK2 84.13% 83.82%
CHEMBL1907588 P02708 Acetylcholine receptor; alpha1/beta1/delta/gamma 83.31% 98.33%
CHEMBL3401 O75469 Pregnane X receptor 82.69% 94.73%
CHEMBL3891 P07384 Calpain 1 81.96% 93.04%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 81.13% 89.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.97% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.39% 94.45%

Plants that contains it

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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

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PubChem 162930943
LOTUS LTS0186757
wikiData Q105178377