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Methyl 2-[[4-amino-2-[[2-[[2-[[4-amino-8-[(2,3-dihydroxybenzoyl)amino]-3-hydroxyoctanoyl]amino]-3-hydroxypropanoyl]amino]-5-[formyl(hydroxy)amino]pentanoyl]amino]-4-oxobutanoyl]amino]-5-[formyl(hydroxy)amino]pentanoate

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 6ff52987-bb59-4e60-92dd-c8ee0b68caff
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name methyl 2-[[4-amino-2-[[2-[[2-[[4-amino-8-[(2,3-dihydroxybenzoyl)amino]-3-hydroxyoctanoyl]amino]-3-hydroxypropanoyl]amino]-5-[formyl(hydroxy)amino]pentanoyl]amino]-4-oxobutanoyl]amino]-5-[formyl(hydroxy)amino]pentanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H55N9O16/c1-60-35(57)23(10-6-14-44(59)19-47)41-33(55)24(15-28(37)50)42-32(54)22(9-5-13-43(58)18-46)40-34(56)25(17-45)39-29(51)16-27(49)21(36)8-2-3-12-38-31(53)20-7-4-11-26(48)30(20)52/h4,7,11,18-19,21-25,27,45,48-49,52,58-59H,2-3,5-6,8-10,12-17,36H2,1H3,(H2,37,50)(H,38,53)(H,39,51)(H,40,56)(H,41,55)(H,42,54)
InChI Key OLEUWZWFEISRJI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H55N9O16
Molecular Weight 857.90 g/mol
Exact Mass 857.37667670 g/mol
Topological Polar Surface Area (TPSA) 403.00 Ų
XlogP -4.40
Atomic LogP (AlogP) -4.69
H-Bond Acceptor 17
H-Bond Donor 13
Rotatable Bonds 30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 2-[[4-amino-2-[[2-[[2-[[4-amino-8-[(2,3-dihydroxybenzoyl)amino]-3-hydroxyoctanoyl]amino]-3-hydroxypropanoyl]amino]-5-[formyl(hydroxy)amino]pentanoyl]amino]-4-oxobutanoyl]amino]-5-[formyl(hydroxy)amino]pentanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5986 59.86%
Caco-2 - 0.8668 86.68%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6587 65.87%
OATP2B1 inhibitior - 0.7176 71.76%
OATP1B1 inhibitior + 0.8654 86.54%
OATP1B3 inhibitior + 0.9353 93.53%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8228 82.28%
P-glycoprotein inhibitior + 0.7435 74.35%
P-glycoprotein substrate + 0.8787 87.87%
CYP3A4 substrate + 0.7103 71.03%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8108 81.08%
CYP3A4 inhibition - 0.6681 66.81%
CYP2C9 inhibition - 0.7934 79.34%
CYP2C19 inhibition - 0.7429 74.29%
CYP2D6 inhibition - 0.8531 85.31%
CYP1A2 inhibition - 0.7926 79.26%
CYP2C8 inhibition + 0.6184 61.84%
CYP inhibitory promiscuity - 0.9450 94.50%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7000 70.00%
Carcinogenicity (trinary) Non-required 0.5954 59.54%
Eye corrosion - 0.9835 98.35%
Eye irritation - 0.9035 90.35%
Skin irritation - 0.7659 76.59%
Skin corrosion - 0.9275 92.75%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4552 45.52%
Micronuclear + 0.9100 91.00%
Hepatotoxicity - 0.6561 65.61%
skin sensitisation - 0.8468 84.68%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8580 85.80%
Acute Oral Toxicity (c) III 0.6242 62.42%
Estrogen receptor binding + 0.8169 81.69%
Androgen receptor binding + 0.6989 69.89%
Thyroid receptor binding + 0.5407 54.07%
Glucocorticoid receptor binding - 0.4773 47.73%
Aromatase binding + 0.5900 59.00%
PPAR gamma + 0.7160 71.60%
Honey bee toxicity - 0.7996 79.96%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7800 78.00%
Fish aquatic toxicity - 0.4541 45.41%

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 99.71% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.64% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.36% 91.11%
CHEMBL1255126 O15151 Protein Mdm4 96.39% 90.20%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.03% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.14% 99.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 92.86% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.01% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 91.76% 94.73%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.45% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 91.32% 91.19%
CHEMBL2535 P11166 Glucose transporter 90.60% 98.75%
CHEMBL3891 P07384 Calpain 1 89.06% 93.04%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 88.07% 97.23%
CHEMBL2094135 Q96BI3 Gamma-secretase 87.98% 98.05%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.34% 96.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.75% 100.00%
CHEMBL5028 O14672 ADAM10 86.03% 97.50%
CHEMBL2514 O95665 Neurotensin receptor 2 85.73% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.93% 93.56%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 82.92% 93.10%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.07% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.46% 99.15%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.37% 95.00%

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 78144684
LOTUS LTS0029793
wikiData Q104193477