PlantaeDB Logo
Login Sign-up

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-(3-hydroxyphenyl)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

Top
Internal ID 0b8b064a-eff7-41e1-a807-0501338cec98
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-(3-hydroxyphenyl)propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H49N9O13/c1-19(40)29(51)17-28(46(3)34(55)26(43-33(54)20(2)41)14-21-6-4-8-23(49)12-21)32(42)35(56)48(38(59)44-27(37(57)58)15-22-7-5-9-24(50)13-22)18-25-16-30(52)36(61-25)47-11-10-31(53)45-39(47)60/h4-13,18-20,26-28,30,32,36,49-50,52H,14-17,40-42H2,1-3H3,(H,43,54)(H,44,59)(H,57,58)(H,45,53,60)/b25-18+/t19-,20-,26-,27?,28?,30?,32?,36?/m0/s1
InChI Key YSDRMMXKDVSBJZ-VTBPMDGBSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C39H49N9O13
Molecular Weight 851.90 g/mol
Exact Mass 851.34498265 g/mol
Topological Polar Surface Area (TPSA) 351.00 Ų
XlogP -4.20
Atomic LogP (AlogP) -2.16
H-Bond Acceptor 16
H-Bond Donor 10
Rotatable Bonds 17

Synonyms

Top
121280-49-7
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-(3-hydroxyphenyl)propanoic acid
Butanamide, N-(((1-carboxy-2-(3-hydroxyphenyl)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

Top
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-(3-hydroxyphenyl)propanoic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6479 64.79%
Caco-2 - 0.8709 87.09%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.3976 39.76%
OATP2B1 inhibitior - 0.7085 70.85%
OATP1B1 inhibitior + 0.8144 81.44%
OATP1B3 inhibitior + 0.9317 93.17%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8509 85.09%
P-glycoprotein inhibitior + 0.7530 75.30%
P-glycoprotein substrate + 0.7801 78.01%
CYP3A4 substrate + 0.7120 71.20%
CYP2C9 substrate - 0.7990 79.90%
CYP2D6 substrate - 0.8504 85.04%
CYP3A4 inhibition - 0.6414 64.14%
CYP2C9 inhibition - 0.8019 80.19%
CYP2C19 inhibition - 0.8214 82.14%
CYP2D6 inhibition - 0.8708 87.08%
CYP1A2 inhibition - 0.8419 84.19%
CYP2C8 inhibition + 0.5872 58.72%
CYP inhibitory promiscuity - 0.9030 90.30%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.4678 46.78%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.9115 91.15%
Skin irritation - 0.7875 78.75%
Skin corrosion - 0.9329 93.29%
Ames mutagenesis - 0.6278 62.78%
Human Ether-a-go-go-Related Gene inhibition + 0.6535 65.35%
Micronuclear + 0.9000 90.00%
Hepatotoxicity + 0.6750 67.50%
skin sensitisation - 0.8693 86.93%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.9499 94.99%
Acute Oral Toxicity (c) III 0.6251 62.51%
Estrogen receptor binding + 0.8223 82.23%
Androgen receptor binding + 0.7737 77.37%
Thyroid receptor binding + 0.5927 59.27%
Glucocorticoid receptor binding + 0.6460 64.60%
Aromatase binding + 0.5795 57.95%
PPAR gamma + 0.7795 77.95%
Honey bee toxicity - 0.7443 74.43%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.8209 82.09%

Targets

Top

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 98.78% 96.09%
CHEMBL220 P22303 Acetylcholinesterase 98.33% 94.45%
CHEMBL236 P41143 Delta opioid receptor 98.32% 99.35%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.17% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.26% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.46% 95.56%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 92.39% 98.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.02% 90.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.22% 99.17%
CHEMBL4801 P29466 Caspase-1 91.08% 96.85%
CHEMBL3837 P07711 Cathepsin L 90.94% 96.61%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.02% 85.14%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 89.52% 95.58%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.45% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.17% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.50% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.46% 95.89%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.79% 95.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.94% 97.09%
CHEMBL2514 O95665 Neurotensin receptor 2 85.61% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.17% 93.00%
CHEMBL226 P30542 Adenosine A1 receptor 84.94% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.79% 91.11%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 84.74% 85.11%
CHEMBL4422 O14842 Free fatty acid receptor 1 84.09% 93.33%
CHEMBL3401 O75469 Pregnane X receptor 84.06% 94.73%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.77% 97.14%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.63% 93.99%
CHEMBL221 P23219 Cyclooxygenase-1 83.01% 90.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.53% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.40% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.87% 99.23%
CHEMBL1255126 O15151 Protein Mdm4 81.87% 90.20%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.86% 95.89%
CHEMBL5028 O14672 ADAM10 81.42% 97.50%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.72% 88.56%

Plants that contains it

Top
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

Top
PubChem 3035920
LOTUS LTS0187724
wikiData Q105359532