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(2R,6S)-6-[[(4S)-4-[[(2S)-2-[[(2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]-2-methylpropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-[(2-aminoacetyl)amino]-7-[[(1S)-1-carboxyethyl]amino]-7-oxoheptanoic 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 c45e882d-40b7-4854-998e-3c281fff2108
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2R,6S)-6-[[(4S)-4-[[(2S)-2-[[(2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]-2-methylpropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-[(2-aminoacetyl)amino]-7-[[(1S)-1-carboxyethyl]amino]-7-oxoheptanoic acid
SMILES (Canonical) CC(CC1C(C(OC(C1OC2C(C(C(C(O2)CO)O)O)NC(=O)C)CO)O)NC(=O)C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCC(C(=O)O)NC(=O)CN)C(=O)NC(C)C(=O)O)C(=O)N
SMILES (Isomeric) C[C@@H](C[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CO)O)NC(=O)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)NC(=O)CN)C(=O)N[C@@H](C)C(=O)O)C(=O)N
InChI InChI=1S/C40H67N9O20/c1-15(11-20-28(45-18(4)52)39(66)67-25(14-51)32(20)69-40-29(46-19(5)53)31(57)30(56)24(13-50)68-40)34(59)43-16(2)35(60)49-21(33(42)58)9-10-26(54)47-22(36(61)44-17(3)37(62)63)7-6-8-23(38(64)65)48-27(55)12-41/h15-17,20-25,28-32,39-40,50-51,56-57,66H,6-14,41H2,1-5H3,(H2,42,58)(H,43,59)(H,44,61)(H,45,52)(H,46,53)(H,47,54)(H,48,55)(H,49,60)(H,62,63)(H,64,65)/t15-,16-,17-,20+,21-,22-,23+,24+,25+,28+,29+,30+,31+,32-,39+,40-/m0/s1
InChI Key RNLFQPYEMDEYKJ-IWDMDSHWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H67N9O20
Molecular Weight 994.00 g/mol
Exact Mass 993.45023556 g/mol
Topological Polar Surface Area (TPSA) 476.00 Ų
XlogP -9.20
Atomic LogP (AlogP) -7.80
H-Bond Acceptor 19
H-Bond Donor 16
Rotatable Bonds 27

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,6S)-6-[[(4S)-4-[[(2S)-2-[[(2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]-2-methylpropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-[(2-aminoacetyl)amino]-7-[[(1S)-1-carboxyethyl]amino]-7-oxoheptanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9624 96.24%
Caco-2 - 0.8614 86.14%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.4216 42.16%
OATP2B1 inhibitior - 0.8631 86.31%
OATP1B1 inhibitior + 0.7784 77.84%
OATP1B3 inhibitior + 0.9361 93.61%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8759 87.59%
P-glycoprotein inhibitior + 0.7401 74.01%
P-glycoprotein substrate + 0.7507 75.07%
CYP3A4 substrate + 0.7084 70.84%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8543 85.43%
CYP3A4 inhibition - 0.9031 90.31%
CYP2C9 inhibition - 0.9405 94.05%
CYP2C19 inhibition - 0.9352 93.52%
CYP2D6 inhibition - 0.9236 92.36%
CYP1A2 inhibition - 0.9630 96.30%
CYP2C8 inhibition + 0.5995 59.95%
CYP inhibitory promiscuity - 0.9560 95.60%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6430 64.30%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.8979 89.79%
Skin irritation - 0.7879 78.79%
Skin corrosion - 0.9384 93.84%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6749 67.49%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.8986 89.86%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.4742 47.42%
Acute Oral Toxicity (c) III 0.6057 60.57%
Estrogen receptor binding + 0.7620 76.20%
Androgen receptor binding + 0.6686 66.86%
Thyroid receptor binding + 0.5578 55.78%
Glucocorticoid receptor binding + 0.5766 57.66%
Aromatase binding + 0.6475 64.75%
PPAR gamma + 0.7585 75.85%
Honey bee toxicity - 0.6293 62.93%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity - 0.8835 88.35%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 98.58% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.20% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.36% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.34% 98.95%
CHEMBL236 P41143 Delta opioid receptor 96.73% 99.35%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.18% 93.56%
CHEMBL2094135 Q96BI3 Gamma-secretase 95.45% 98.05%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.21% 96.00%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 94.37% 97.86%
CHEMBL259 P32245 Melanocortin receptor 4 93.87% 95.38%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 93.81% 96.28%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.05% 93.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 93.04% 97.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.20% 95.89%
CHEMBL3776 Q14790 Caspase-8 91.66% 97.06%
CHEMBL2514 O95665 Neurotensin receptor 2 91.46% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 90.83% 89.50%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 90.68% 88.42%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 90.59% 96.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 90.04% 95.58%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.01% 97.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.72% 94.45%
CHEMBL2973 O75116 Rho-associated protein kinase 2 89.70% 96.73%
CHEMBL5255 O00206 Toll-like receptor 4 89.64% 92.50%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 89.54% 92.29%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 89.34% 98.33%
CHEMBL2243 O00519 Anandamide amidohydrolase 89.12% 97.53%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.10% 96.47%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.75% 97.36%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 88.46% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.28% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.29% 97.09%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 87.22% 93.10%
CHEMBL249 P25103 Neurokinin 1 receptor 87.16% 99.17%
CHEMBL4040 P28482 MAP kinase ERK2 86.12% 83.82%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 85.66% 92.32%
CHEMBL3784 Q09472 Histone acetyltransferase p300 85.21% 93.33%
CHEMBL4581 P52732 Kinesin-like protein 1 85.20% 93.18%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.70% 95.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.49% 96.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.33% 97.29%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.28% 90.71%
CHEMBL3018 Q9Y5Y6 Matriptase 83.38% 98.33%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 81.88% 97.88%
CHEMBL5028 O14672 ADAM10 81.80% 97.50%
CHEMBL3401 O75469 Pregnane X receptor 81.13% 94.73%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 81.05% 96.03%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 80.95% 87.16%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.07% 100.00%

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 162936614
LOTUS LTS0199902
wikiData Q105241509