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2-[[2-[[2-amino-6-[[2-[(2,3-dihydroxybenzoyl)amino]acetyl]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 b49ba5a8-500a-4d58-8432-4eddb8b22138
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name 2-[[2-[[2-amino-6-[[2-[(2,3-dihydroxybenzoyl)amino]acetyl]amino]hexanoyl]amino]-6-[(2,3-dihydroxybenzoyl)amino]hexanoyl]amino]-3-(3H-indol-3-yl)propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H47N7O11/c40-26(12-3-5-17-41-32(49)21-44-36(53)25-11-8-16-31(48)34(25)51)37(54)45-28(14-4-6-18-42-35(52)24-10-7-15-30(47)33(24)50)38(55)46-29(39(56)57)19-22-20-43-27-13-2-1-9-23(22)27/h1-2,7-11,13,15-16,20,22,26,28-29,47-48,50-51H,3-6,12,14,17-19,21,40H2,(H,41,49)(H,42,52)(H,44,53)(H,45,54)(H,46,55)(H,56,57)
InChI Key WCDHUPIKYZQUGF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H47N7O11
Molecular Weight 789.80 g/mol
Exact Mass 789.33335534 g/mol
Topological Polar Surface Area (TPSA) 302.00 Ų
XlogP -0.30
Atomic LogP (AlogP) 1.40
H-Bond Acceptor 12
H-Bond Donor 11
Rotatable Bonds 21

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-[(2,3-dihydroxybenzoyl)amino]acetyl]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 + 0.7498 74.98%
Caco-2 - 0.8798 87.98%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Nucleus 0.5380 53.80%
OATP2B1 inhibitior + 0.5587 55.87%
OATP1B1 inhibitior + 0.8779 87.79%
OATP1B3 inhibitior + 0.9354 93.54%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7717 77.17%
P-glycoprotein inhibitior + 0.7499 74.99%
P-glycoprotein substrate + 0.8277 82.77%
CYP3A4 substrate + 0.6660 66.60%
CYP2C9 substrate - 0.5943 59.43%
CYP2D6 substrate - 0.8361 83.61%
CYP3A4 inhibition - 0.9115 91.15%
CYP2C9 inhibition - 0.9178 91.78%
CYP2C19 inhibition - 0.8857 88.57%
CYP2D6 inhibition - 0.8757 87.57%
CYP1A2 inhibition - 0.7691 76.91%
CYP2C8 inhibition + 0.6556 65.56%
CYP inhibitory promiscuity - 0.9317 93.17%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6586 65.86%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9105 91.05%
Skin irritation - 0.7705 77.05%
Skin corrosion - 0.9351 93.51%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6000 60.00%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.6323 63.23%
skin sensitisation - 0.8673 86.73%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8818 88.18%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.8797 87.97%
Acute Oral Toxicity (c) III 0.6353 63.53%
Estrogen receptor binding + 0.7962 79.62%
Androgen receptor binding + 0.7763 77.63%
Thyroid receptor binding + 0.5494 54.94%
Glucocorticoid receptor binding - 0.5320 53.20%
Aromatase binding + 0.5792 57.92%
PPAR gamma + 0.7253 72.53%
Honey bee toxicity - 0.8054 80.54%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.7076 70.76%

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 99.02% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 97.84% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.74% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.05% 93.56%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 95.05% 93.10%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 94.86% 96.67%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 94.45% 82.86%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 94.44% 89.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.91% 99.17%
CHEMBL1255126 O15151 Protein Mdm4 93.04% 90.20%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.01% 96.09%
CHEMBL3891 P07384 Calpain 1 92.84% 93.04%
CHEMBL1914 P06276 Butyrylcholinesterase 92.38% 95.00%
CHEMBL2514 O95665 Neurotensin receptor 2 91.77% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 90.98% 98.33%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.54% 95.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.85% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.26% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.09% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.75% 100.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 85.41% 97.23%
CHEMBL2094135 Q96BI3 Gamma-secretase 85.34% 98.05%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.25% 100.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.66% 94.08%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.59% 99.15%
CHEMBL2535 P11166 Glucose transporter 83.54% 98.75%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.31% 97.21%
CHEMBL5028 O14672 ADAM10 82.27% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 81.35% 91.19%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.14% 95.50%

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 162957407
LOTUS LTS0060335
wikiData Q105301309