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5-[[6-[[3-[5-[[4-[5-Aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]pentylamino]-3-oxopropyl]-hydroxyamino]-6-oxohexyl]-hydroxyamino]-5-oxopentanoic 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 453a8ef1-ac7e-4290-a217-22b66d73eb88
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Beta amino acids and derivatives
IUPAC Name 5-[[6-[[3-[5-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]pentylamino]-3-oxopropyl]-hydroxyamino]-6-oxohexyl]-hydroxyamino]-5-oxopentanoic acid
SMILES (Canonical) C(CCC(=O)N(CCC(=O)NCCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)CCN(C(=O)CCCC(=O)O)O
SMILES (Isomeric) C(CCC(=O)N(CCC(=O)NCCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)CCN(C(=O)CCCC(=O)O)O
InChI InChI=1S/C28H52N6O10/c29-17-5-2-9-21-33(43)27(39)15-14-23(35)30-18-6-3-7-19-31-24(36)16-22-34(44)25(37)11-4-1-8-20-32(42)26(38)12-10-13-28(40)41/h42-44H,1-22,29H2,(H,30,35)(H,31,36)(H,40,41)
InChI Key YPNTYUHXOUPYLS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H52N6O10
Molecular Weight 632.70 g/mol
Exact Mass 632.37449188 g/mol
Topological Polar Surface Area (TPSA) 243.00 Ų
XlogP -4.60
Atomic LogP (AlogP) 1.16
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 27

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-[[6-[[3-[5-[[4-[5-Aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]pentylamino]-3-oxopropyl]-hydroxyamino]-6-oxohexyl]-hydroxyamino]-5-oxopentanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7600 76.00%
Caco-2 - 0.8686 86.86%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7159 71.59%
OATP2B1 inhibitior - 0.8564 85.64%
OATP1B1 inhibitior + 0.9255 92.55%
OATP1B3 inhibitior + 0.9383 93.83%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.7285 72.85%
P-glycoprotein inhibitior + 0.6754 67.54%
P-glycoprotein substrate - 0.5236 52.36%
CYP3A4 substrate + 0.5357 53.57%
CYP2C9 substrate - 0.6230 62.30%
CYP2D6 substrate - 0.7799 77.99%
CYP3A4 inhibition - 0.7775 77.75%
CYP2C9 inhibition - 0.8598 85.98%
CYP2C19 inhibition - 0.8385 83.85%
CYP2D6 inhibition - 0.9252 92.52%
CYP1A2 inhibition - 0.8934 89.34%
CYP2C8 inhibition - 0.8932 89.32%
CYP inhibitory promiscuity - 0.9773 97.73%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.5700 57.00%
Carcinogenicity (trinary) Non-required 0.5053 50.53%
Eye corrosion - 0.9804 98.04%
Eye irritation - 0.8751 87.51%
Skin irritation - 0.7750 77.50%
Skin corrosion - 0.9380 93.80%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7301 73.01%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8701 87.01%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity - 0.5778 57.78%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.6670 66.70%
Acute Oral Toxicity (c) III 0.5925 59.25%
Estrogen receptor binding + 0.6971 69.71%
Androgen receptor binding + 0.5545 55.45%
Thyroid receptor binding + 0.5704 57.04%
Glucocorticoid receptor binding + 0.6205 62.05%
Aromatase binding + 0.6817 68.17%
PPAR gamma + 0.6368 63.68%
Honey bee toxicity - 0.8922 89.22%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity - 0.6980 69.80%

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
CHEMBL4040 P28482 MAP kinase ERK2 97.66% 83.82%
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 96.67% 92.26%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.63% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.50% 96.09%
CHEMBL3492 P49721 Proteasome Macropain subunit 95.19% 90.24%
CHEMBL2581 P07339 Cathepsin D 94.21% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 91.52% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.95% 91.11%
CHEMBL1255126 O15151 Protein Mdm4 90.58% 90.20%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.38% 97.21%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 87.79% 93.10%
CHEMBL3629 P68400 Casein kinase II alpha 86.40% 98.89%
CHEMBL2514 O95665 Neurotensin receptor 2 85.97% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.31% 97.29%
CHEMBL2185 Q96GD4 Serine/threonine-protein kinase Aurora-B 83.53% 96.80%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 82.50% 96.67%
CHEMBL2664 P23526 Adenosylhomocysteinase 81.80% 86.67%
CHEMBL4237 O75582 Ribosomal protein S6 kinase alpha 5 81.76% 91.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.51% 100.00%
CHEMBL3231 Q13464 Rho-associated protein kinase 1 81.14% 95.55%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.12% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.61% 94.33%
CHEMBL1781 P11387 DNA topoisomerase I 80.07% 97.00%

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 163115884
LOTUS LTS0058840
wikiData Q105351752