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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]-3-(dodecanoylamino)-2-hydroxy-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 1f755a84-233c-425b-8727-d3146358602a
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
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]-3-(dodecanoylamino)-2-hydroxy-4-oxobutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H77N11O19/c1-4-6-7-8-9-10-11-12-13-18-35(63)55-36(37(64)46(73)74)44(71)54-33(25-60)42(69)50-29(19-20-34(47)62)40(67)53-31(23-58)41(68)49-28(16-14-21-56(75)26(3)61)39(66)48-27(5-2)38(65)52-32(24-59)43(70)51-30-17-15-22-57(76)45(30)72/h5,28-33,36-37,58-60,64,75-76H,4,6-25H2,1-3H3,(H2,47,62)(H,48,66)(H,49,68)(H,50,69)(H,51,70)(H,52,65)(H,53,67)(H,54,71)(H,55,63)(H,73,74)/b27-5+/t28-,29-,30+,31-,32+,33+,36+,37+/m0/s1
InChI Key OLNWXDSPIWDJOB-YKKWQCIPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C46H77N11O19
Molecular Weight 1088.20 g/mol
Exact Mass 1087.53971927 g/mol
Topological Polar Surface Area (TPSA) 475.00 Ų
XlogP -2.90
Atomic LogP (AlogP) -4.96
H-Bond Acceptor 18
H-Bond Donor 16
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]-3-(dodecanoylamino)-2-hydroxy-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 - 0.8591 85.91%
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 + 0.8494 84.94%
OATP1B3 inhibitior + 0.9292 92.92%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9500 95.00%
P-glycoprotein inhibitior + 0.7420 74.20%
P-glycoprotein substrate + 0.8082 80.82%
CYP3A4 substrate + 0.7117 71.17%
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 + 0.5705 57.05%
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 - 0.8971 89.71%
Skin irritation - 0.7540 75.40%
Skin corrosion - 0.9201 92.01%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3879 38.79%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.5592 55.92%
skin sensitisation - 0.8353 83.53%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.4948 49.48%
Acute Oral Toxicity (c) III 0.6087 60.87%
Estrogen receptor binding + 0.7320 73.20%
Androgen receptor binding + 0.6608 66.08%
Thyroid receptor binding + 0.5247 52.47%
Glucocorticoid receptor binding - 0.4747 47.47%
Aromatase binding + 0.6649 66.49%
PPAR gamma + 0.7099 70.99%
Honey bee toxicity - 0.8346 83.46%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5500 55.00%
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 99.81% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.91% 99.17%
CHEMBL4040 P28482 MAP kinase ERK2 97.32% 83.82%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 97.19% 93.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 97.14% 98.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.85% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 96.77% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.70% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 96.16% 82.69%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 95.83% 91.81%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 95.03% 95.00%
CHEMBL2514 O95665 Neurotensin receptor 2 93.71% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.06% 91.11%
CHEMBL259 P32245 Melanocortin receptor 4 92.48% 95.38%
CHEMBL3837 P07711 Cathepsin L 92.28% 96.61%
CHEMBL230 P35354 Cyclooxygenase-2 91.87% 89.63%
CHEMBL340 P08684 Cytochrome P450 3A4 91.66% 91.19%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.52% 90.08%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 91.27% 95.50%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 91.02% 93.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.68% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.58% 97.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.29% 97.29%
CHEMBL4588 P22894 Matrix metalloproteinase 8 89.67% 94.66%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.24% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.89% 100.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 88.66% 96.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.40% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.95% 96.90%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.21% 90.71%
CHEMBL3629 P68400 Casein kinase II alpha 86.73% 98.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.64% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.54% 95.89%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.29% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.28% 95.56%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.57% 97.50%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 84.43% 96.11%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 84.18% 92.32%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.01% 92.86%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.87% 97.14%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.55% 94.33%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 82.46% 97.43%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 82.23% 95.36%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 82.23% 97.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.18% 96.38%
CHEMBL5255 O00206 Toll-like receptor 4 82.13% 92.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.79% 95.89%
CHEMBL5028 O14672 ADAM10 81.01% 97.50%
CHEMBL3776 Q14790 Caspase-8 80.99% 97.06%

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 44138995
LOTUS LTS0057596
wikiData Q105194058