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(2R,3R)-4-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[acetyl(hydroxy)amino]-1-[[(E)-1-[[(2R)-3-hydroxy-1-[[(3R)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-hydroxy-3-[[(3S)-3-hydroxydodecanoyl]amino]-4-oxobutanoic 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 230b7b31-7ab8-473f-baa6-f8e61bedac57
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2R,3R)-4-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[acetyl(hydroxy)amino]-1-[[(E)-1-[[(2R)-3-hydroxy-1-[[(3R)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-hydroxy-3-[[(3S)-3-hydroxydodecanoyl]amino]-4-oxobutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H77N11O20/c1-4-6-7-8-9-10-11-14-26(62)21-35(64)55-36(37(65)46(74)75)44(72)54-33(24-60)42(70)50-29(17-18-34(47)63)40(68)53-31(22-58)41(69)49-28(15-12-19-56(76)25(3)61)39(67)48-27(5-2)38(66)52-32(23-59)43(71)51-30-16-13-20-57(77)45(30)73/h5,26,28-33,36-37,58-60,62,65,76-77H,4,6-24H2,1-3H3,(H2,47,63)(H,48,67)(H,49,69)(H,50,70)(H,51,71)(H,52,66)(H,53,68)(H,54,72)(H,55,64)(H,74,75)/b27-5+/t26-,28-,29-,30+,31-,32+,33+,36+,37+/m0/s1
InChI Key PWGQVJAUAUOVSK-AUQSPBDSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H77N11O20
Molecular Weight 1104.20 g/mol
Exact Mass 1103.53463389 g/mol
Topological Polar Surface Area (TPSA) 495.00 Ų
XlogP -4.20
Atomic LogP (AlogP) -5.99
H-Bond Acceptor 19
H-Bond Donor 17
Rotatable Bonds 37

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R)-4-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[acetyl(hydroxy)amino]-1-[[(E)-1-[[(2R)-3-hydroxy-1-[[(3R)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-hydroxy-3-[[(3S)-3-hydroxydodecanoyl]amino]-4-oxobutanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5188 51.88%
Caco-2 - 0.8590 85.90%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6214 62.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8424 84.24%
OATP1B3 inhibitior + 0.9292 92.92%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9609 96.09%
P-glycoprotein inhibitior + 0.7417 74.17%
P-glycoprotein substrate + 0.8152 81.52%
CYP3A4 substrate + 0.7224 72.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8705 87.05%
CYP3A4 inhibition - 0.6708 67.08%
CYP2C9 inhibition - 0.7905 79.05%
CYP2C19 inhibition - 0.7735 77.35%
CYP2D6 inhibition - 0.8700 87.00%
CYP1A2 inhibition - 0.8169 81.69%
CYP2C8 inhibition + 0.6227 62.27%
CYP inhibitory promiscuity - 0.9717 97.17%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7700 77.00%
Carcinogenicity (trinary) Non-required 0.4971 49.71%
Eye corrosion - 0.9800 98.00%
Eye irritation - 0.8969 89.69%
Skin irritation - 0.7540 75.40%
Skin corrosion - 0.9201 92.01%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3753 37.53%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.5217 52.17%
skin sensitisation - 0.8353 83.53%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.5602 56.02%
Acute Oral Toxicity (c) III 0.6087 60.87%
Estrogen receptor binding + 0.7211 72.11%
Androgen receptor binding + 0.6800 68.00%
Thyroid receptor binding + 0.5353 53.53%
Glucocorticoid receptor binding + 0.5576 55.76%
Aromatase binding + 0.6729 67.29%
PPAR gamma + 0.7142 71.42%
Honey bee toxicity - 0.8028 80.28%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5352 53.52%
Fish aquatic toxicity + 0.7332 73.32%

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 99.82% 98.95%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 97.15% 93.00%
CHEMBL221 P23219 Cyclooxygenase-1 96.99% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.80% 96.09%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 96.79% 98.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.58% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.18% 93.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 96.04% 82.69%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 95.54% 91.81%
CHEMBL2514 O95665 Neurotensin receptor 2 94.01% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.20% 91.11%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 92.70% 95.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 92.59% 97.29%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.26% 90.08%
CHEMBL4588 P22894 Matrix metalloproteinase 8 92.18% 94.66%
CHEMBL340 P08684 Cytochrome P450 3A4 91.89% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.13% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.95% 95.50%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 90.92% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.36% 97.09%
CHEMBL4040 P28482 MAP kinase ERK2 90.22% 83.82%
CHEMBL259 P32245 Melanocortin receptor 4 89.62% 95.38%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.51% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.74% 100.00%
CHEMBL4801 P29466 Caspase-1 88.01% 96.85%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.75% 96.90%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.39% 96.47%
CHEMBL3837 P07711 Cathepsin L 86.65% 96.61%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 86.44% 93.10%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.38% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.23% 90.71%
CHEMBL3776 Q14790 Caspase-8 85.84% 97.06%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.82% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.77% 95.56%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 85.35% 97.43%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 84.93% 96.11%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 84.90% 97.64%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 84.02% 92.32%
CHEMBL3629 P68400 Casein kinase II alpha 83.75% 98.89%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.71% 97.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.57% 92.86%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.45% 94.33%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 82.42% 97.50%
CHEMBL230 P35354 Cyclooxygenase-2 81.92% 89.63%
CHEMBL5028 O14672 ADAM10 81.68% 97.50%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.33% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 80.36% 98.10%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 80.01% 95.36%

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 162854604
LOTUS LTS0243755
wikiData Q105215828