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2-[[[(6S)-2,6-diamino-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-5-oxoheptanoyl]-[(E)-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]carbamoyl]amino]-3-(1H-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 52677a53-00f3-42e6-8a1d-a5f12ff13cf5
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name 2-[[[(6S)-2,6-diamino-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-5-oxoheptanoyl]-[(E)-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]carbamoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H50N10O12/c1-20(42)31(53)17-30(49(3)36(57)28(46-35(56)21(2)43)14-22-7-6-8-24(52)13-22)34(44)37(58)51(19-25-16-32(54)38(63-25)50-12-11-33(55)48-41(50)62)40(61)47-29(39(59)60)15-23-18-45-27-10-5-4-9-26(23)27/h4-13,18-21,28-30,32,34,38,45,52,54H,14-17,42-44H2,1-3H3,(H,46,56)(H,47,61)(H,59,60)(H,48,55,62)/b25-19+/t20-,21-,28-,29?,30?,32?,34?,38?/m0/s1
InChI Key JDBFIOJXHILWCK-JJPILVDZSA-N
Popularity 9 references in papers

Physical and Chemical Properties

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Molecular Formula C41H50N10O12
Molecular Weight 874.90 g/mol
Exact Mass 874.36096707 g/mol
Topological Polar Surface Area (TPSA) 346.00 Ų
XlogP -3.70
Atomic LogP (AlogP) -1.39
H-Bond Acceptor 15
H-Bond Donor 10
Rotatable Bonds 17

Synonyms

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121264-05-9
2-[[[(6S)-2,6-diamino-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-5-oxoheptanoyl]-[(E)-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]carbamoyl]amino]-3-(1H-indol-3-yl)propanoic acid
A 68567
A-68567
Butanamide, N-(((1-carboxy-2-(1H-indol-3-yl)ethyl)amino)carbonyl)alanyl-N3-(N-alanyl-3-hydroxyphenylalanyl)-N-((5-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)dihydro-4-hydroxy-2(3H)-furanylidene)methyl)-N3-methyl-2,3-diamino-

2D Structure

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2D Structure of 2-[[[(6S)-2,6-diamino-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-5-oxoheptanoyl]-[(E)-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]carbamoyl]amino]-3-(1H-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 + 0.8143 81.43%
Caco-2 - 0.8722 87.22%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Nucleus 0.3732 37.32%
OATP2B1 inhibitior - 0.5719 57.19%
OATP1B1 inhibitior + 0.8220 82.20%
OATP1B3 inhibitior + 0.9326 93.26%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9361 93.61%
BSEP inhibitior + 0.8856 88.56%
P-glycoprotein inhibitior + 0.7561 75.61%
P-glycoprotein substrate + 0.8127 81.27%
CYP3A4 substrate + 0.7444 74.44%
CYP2C9 substrate - 0.8064 80.64%
CYP2D6 substrate - 0.8475 84.75%
CYP3A4 inhibition - 0.7093 70.93%
CYP2C9 inhibition - 0.7891 78.91%
CYP2C19 inhibition - 0.8159 81.59%
CYP2D6 inhibition - 0.8697 86.97%
CYP1A2 inhibition - 0.8130 81.30%
CYP2C8 inhibition + 0.7098 70.98%
CYP inhibitory promiscuity - 0.9014 90.14%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.4633 46.33%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9107 91.07%
Skin irritation - 0.7877 78.77%
Skin corrosion - 0.9326 93.26%
Ames mutagenesis - 0.6678 66.78%
Human Ether-a-go-go-Related Gene inhibition + 0.6544 65.44%
Micronuclear + 0.9000 90.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8723 87.23%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.9623 96.23%
Acute Oral Toxicity (c) III 0.6008 60.08%
Estrogen receptor binding + 0.8149 81.49%
Androgen receptor binding + 0.7513 75.13%
Thyroid receptor binding + 0.6107 61.07%
Glucocorticoid receptor binding + 0.6461 64.61%
Aromatase binding + 0.5986 59.86%
PPAR gamma + 0.7847 78.47%
Honey bee toxicity - 0.6775 67.75%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.8432 84.32%

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 99.86% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.73% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.55% 91.11%
CHEMBL220 P22303 Acetylcholinesterase 97.36% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.33% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.89% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.65% 90.08%
CHEMBL3192 Q9BY41 Histone deacetylase 8 96.45% 93.99%
CHEMBL3837 P07711 Cathepsin L 96.26% 96.61%
CHEMBL3310 Q96DB2 Histone deacetylase 11 95.80% 88.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.44% 89.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 93.48% 98.33%
CHEMBL1255126 O15151 Protein Mdm4 92.76% 90.20%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.72% 85.14%
CHEMBL236 P41143 Delta opioid receptor 92.10% 99.35%
CHEMBL4801 P29466 Caspase-1 91.73% 96.85%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.90% 97.64%
CHEMBL1914 P06276 Butyrylcholinesterase 90.53% 95.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.25% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 90.05% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.41% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.37% 95.89%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.69% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.55% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.75% 97.09%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 86.59% 95.00%
CHEMBL2535 P11166 Glucose transporter 85.17% 98.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.64% 93.56%
CHEMBL5028 O14672 ADAM10 84.50% 97.50%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 84.38% 82.86%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 83.10% 83.10%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.78% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.44% 97.14%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 82.18% 100.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 82.04% 95.56%
CHEMBL1991 O14920 Inhibitor of nuclear factor kappa B kinase beta subunit 81.61% 97.15%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.44% 95.83%
CHEMBL3401 O75469 Pregnane X receptor 80.19% 94.73%

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 3035918
LOTUS LTS0263626
wikiData Q105125325