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2-[[2-[[2-amino-6-[(2,3-dihydroxybenzoyl)amino]hexanoyl]amino]-6-[(2,3-dihydroxybenzoyl)amino]hexanoyl]amino]-3-(3H-indol-3-yl)propanoic 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 f61c7c16-6d02-4e36-8083-d145c4a65d99
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name 2-[[2-[[2-amino-6-[(2,3-dihydroxybenzoyl)amino]hexanoyl]amino]-6-[(2,3-dihydroxybenzoyl)amino]hexanoyl]amino]-3-(3H-indol-3-yl)propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H44N6O10/c38-25(12-3-5-17-39-33(48)23-10-7-15-29(44)31(23)46)35(50)42-27(14-4-6-18-40-34(49)24-11-8-16-30(45)32(24)47)36(51)43-28(37(52)53)19-21-20-41-26-13-2-1-9-22(21)26/h1-2,7-11,13,15-16,20-21,25,27-28,44-47H,3-6,12,14,17-19,38H2,(H,39,48)(H,40,49)(H,42,50)(H,43,51)(H,52,53)
InChI Key UBPGEGIGRJTYJH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H44N6O10
Molecular Weight 732.80 g/mol
Exact Mass 732.31189162 g/mol
Topological Polar Surface Area (TPSA) 273.00 Ų
XlogP 0.40
Atomic LogP (AlogP) 2.28
H-Bond Acceptor 11
H-Bond Donor 10
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[2-[[2-amino-6-[(2,3-dihydroxybenzoyl)amino]hexanoyl]amino]-6-[(2,3-dihydroxybenzoyl)amino]hexanoyl]amino]-3-(3H-indol-3-yl)propanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6885 68.85%
Caco-2 - 0.8863 88.63%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Nucleus 0.5886 58.86%
OATP2B1 inhibitior + 0.5604 56.04%
OATP1B1 inhibitior + 0.8980 89.80%
OATP1B3 inhibitior + 0.9379 93.79%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.5137 51.37%
P-glycoprotein inhibitior + 0.7433 74.33%
P-glycoprotein substrate + 0.8503 85.03%
CYP3A4 substrate + 0.6438 64.38%
CYP2C9 substrate - 0.5943 59.43%
CYP2D6 substrate - 0.8361 83.61%
CYP3A4 inhibition - 0.8946 89.46%
CYP2C9 inhibition - 0.8927 89.27%
CYP2C19 inhibition - 0.8624 86.24%
CYP2D6 inhibition - 0.8476 84.76%
CYP1A2 inhibition - 0.7031 70.31%
CYP2C8 inhibition + 0.5962 59.62%
CYP inhibitory promiscuity - 0.8969 89.69%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6744 67.44%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9209 92.09%
Skin irritation - 0.7706 77.06%
Skin corrosion - 0.9335 93.35%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6195 61.95%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.6448 64.48%
skin sensitisation - 0.8646 86.46%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8706 87.06%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8888 88.88%
Acute Oral Toxicity (c) III 0.6447 64.47%
Estrogen receptor binding + 0.8036 80.36%
Androgen receptor binding + 0.7792 77.92%
Thyroid receptor binding + 0.5532 55.32%
Glucocorticoid receptor binding - 0.5264 52.64%
Aromatase binding + 0.5663 56.63%
PPAR gamma + 0.7141 71.41%
Honey bee toxicity - 0.8303 83.03%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.7139 71.39%

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 98.37% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.71% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.52% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.71% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 92.79% 90.17%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 92.23% 98.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.69% 99.17%
CHEMBL2514 O95665 Neurotensin receptor 2 91.24% 100.00%
CHEMBL3891 P07384 Calpain 1 91.22% 93.04%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 90.97% 82.86%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.55% 95.56%
CHEMBL1255126 O15151 Protein Mdm4 89.25% 90.20%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.82% 100.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 86.45% 97.23%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.76% 95.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.40% 94.45%
CHEMBL2094135 Q96BI3 Gamma-secretase 85.37% 98.05%
CHEMBL5028 O14672 ADAM10 84.73% 97.50%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.12% 93.10%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.15% 99.15%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 82.97% 95.64%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 82.74% 100.00%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 82.43% 96.67%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 82.38% 89.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.50% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 81.29% 91.19%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.73% 94.08%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.48% 90.71%

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 162982896
LOTUS LTS0117523
wikiData Q105269568