PlantaeDB Logo
Login Sign-up

2-[[[(6S)-2,6-diamino-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-8-methylsulfanyl-5-oxooctanoyl]-[(E)-[5-(2,4-dioxo-1,3-diazinan-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 727a382c-6b5d-4bd6-be01-5de5c3f43372
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-[(2-aminoacetyl)amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-8-methylsulfanyl-5-oxooctanoyl]-[(E)-[5-(2,4-dioxo-1,3-diazinan-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]carbamoyl]amino]-3-(3-hydroxyphenyl)propanoic acid
SMILES (Canonical) CN(C(CC(=O)C(CCSC)N)C(C(=O)N(C=C1CC(C(O1)N2CCC(=O)NC2=O)O)C(=O)NC(CC3=CC(=CC=C3)O)C(=O)O)N)C(=O)C(CC4=CC(=CC=C4)O)NC(=O)CN
SMILES (Isomeric) CN(C(CC(=O)[C@H](CCSC)N)C(C(=O)N(/C=C/1\CC(C(O1)N2CCC(=O)NC2=O)O)C(=O)NC(CC3=CC(=CC=C3)O)C(=O)O)N)C(=O)[C@H](CC4=CC(=CC=C4)O)NC(=O)CN
InChI InChI=1S/C40H53N9O13S/c1-47(35(56)27(44-33(55)19-41)15-21-5-3-7-23(50)13-21)29(18-30(52)26(42)10-12-63-2)34(43)36(57)49(39(60)45-28(38(58)59)16-22-6-4-8-24(51)14-22)20-25-17-31(53)37(62-25)48-11-9-32(54)46-40(48)61/h3-8,13-14,20,26-29,31,34,37,50-51,53H,9-12,15-19,41-43H2,1-2H3,(H,44,55)(H,45,60)(H,58,59)(H,46,54,61)/b25-20+/t26-,27-,28?,29?,31?,34?,37?/m0/s1
InChI Key YOJROHBVPRINGM-AZRLKSMXSA-N
Popularity 4 references in papers

Physical and Chemical Properties

Top
Molecular Formula C40H53N9O13S
Molecular Weight 900.00 g/mol
Exact Mass 899.34835395 g/mol
Topological Polar Surface Area (TPSA) 376.00 Ų
XlogP -4.10
Atomic LogP (AlogP) -1.60
H-Bond Acceptor 16
H-Bond Donor 10
Rotatable Bonds 20

Synonyms

Top
2-[[[(6S)-2,6-diamino-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-8-methylsulfanyl-5-oxooctanoyl]-[(E)-[5-(2,4-dioxo-1,3-diazinan-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]carbamoyl]amino]-3-(3-hydroxyphenyl)propanoic acid

2D Structure

Top
2D Structure of 2-[[[(6S)-2,6-diamino-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-8-methylsulfanyl-5-oxooctanoyl]-[(E)-[5-(2,4-dioxo-1,3-diazinan-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 + 0.7924 79.24%
Caco-2 - 0.8730 87.30%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.4275 42.75%
OATP2B1 inhibitior - 0.7150 71.50%
OATP1B1 inhibitior + 0.7984 79.84%
OATP1B3 inhibitior + 0.9306 93.06%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8311 83.11%
BSEP inhibitior + 0.9416 94.16%
P-glycoprotein inhibitior + 0.7522 75.22%
P-glycoprotein substrate + 0.8272 82.72%
CYP3A4 substrate + 0.7434 74.34%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8288 82.88%
CYP3A4 inhibition - 0.7633 76.33%
CYP2C9 inhibition - 0.7873 78.73%
CYP2C19 inhibition - 0.8657 86.57%
CYP2D6 inhibition - 0.8652 86.52%
CYP1A2 inhibition - 0.8451 84.51%
CYP2C8 inhibition + 0.6912 69.12%
CYP inhibitory promiscuity - 0.9552 95.52%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5560 55.60%
Eye corrosion - 0.9854 98.54%
Eye irritation - 0.9083 90.83%
Skin irritation - 0.7627 76.27%
Skin corrosion - 0.9243 92.43%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3722 37.22%
Micronuclear + 0.8700 87.00%
Hepatotoxicity + 0.5301 53.01%
skin sensitisation - 0.8615 86.15%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.9661 96.61%
Acute Oral Toxicity (c) III 0.5994 59.94%
Estrogen receptor binding + 0.8300 83.00%
Androgen receptor binding + 0.7336 73.36%
Thyroid receptor binding + 0.5846 58.46%
Glucocorticoid receptor binding + 0.5631 56.31%
Aromatase binding + 0.5862 58.62%
PPAR gamma + 0.7674 76.74%
Honey bee toxicity - 0.6817 68.17%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9400 94.00%

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 99.85% 98.95%
CHEMBL236 P41143 Delta opioid receptor 99.69% 99.35%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.76% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.30% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.98% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.39% 94.45%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 95.52% 98.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.27% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 94.44% 91.19%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.36% 90.08%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.31% 90.71%
CHEMBL230 P35354 Cyclooxygenase-2 94.12% 89.63%
CHEMBL233 P35372 Mu opioid receptor 93.82% 97.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.42% 93.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.08% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.83% 99.17%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 91.22% 85.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.13% 89.00%
CHEMBL1914 P06276 Butyrylcholinesterase 89.47% 95.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 89.19% 95.58%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.01% 95.89%
CHEMBL3231 Q13464 Rho-associated protein kinase 1 88.54% 95.55%
CHEMBL220 P22303 Acetylcholinesterase 88.47% 94.45%
CHEMBL2514 O95665 Neurotensin receptor 2 87.84% 100.00%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 87.11% 82.86%
CHEMBL226 P30542 Adenosine A1 receptor 86.13% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 84.99% 90.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.42% 93.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.15% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.04% 86.33%
CHEMBL237 P41145 Kappa opioid receptor 83.34% 98.10%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.18% 95.50%
CHEMBL1255126 O15151 Protein Mdm4 82.56% 90.20%
CHEMBL2327 P21452 Neurokinin 2 receptor 82.02% 98.89%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.55% 88.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.51% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.49% 99.23%

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 3037874
LOTUS LTS0224824
wikiData Q105351356