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4-[[1-[[1-[[1-[[5-[Acetyl(hydroxy)amino]-1-[[1-[[3-hydroxy-1-[(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-4-oxo-3-(tetradec-7-enoylamino)butanoic 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 a4704153-8819-4bc1-8fef-531c13df0eda
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name 4-[[1-[[1-[[1-[[5-[acetyl(hydroxy)amino]-1-[[1-[[3-hydroxy-1-[(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-4-oxo-3-(tetradec-7-enoylamino)butanoic acid
SMILES (Canonical) CCCCCCC=CCCCCCC(=O)NC(C(C(=O)O)O)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CO)C(=O)NC(CCCN(C(=O)C)O)C(=O)NC(=CC)C(=O)NC(CO)C(=O)NC1CCCN(C1=O)O
SMILES (Isomeric) CCCCCCC=CCCCCCC(=O)NC(C(C(=O)O)O)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CO)C(=O)NC(CCCN(C(=O)C)O)C(=O)NC(=CC)C(=O)NC(CO)C(=O)NC1CCCN(C1=O)O
InChI InChI=1S/C48H79N11O19/c1-4-6-7-8-9-10-11-12-13-14-15-20-37(65)57-38(39(66)48(75)76)46(73)56-35(27-62)44(71)52-31(21-22-36(49)64)42(69)55-33(25-60)43(70)51-30(18-16-23-58(77)28(3)63)41(68)50-29(5-2)40(67)54-34(26-61)45(72)53-32-19-17-24-59(78)47(32)74/h5,10-11,30-35,38-39,60-62,66,77-78H,4,6-9,12-27H2,1-3H3,(H2,49,64)(H,50,68)(H,51,70)(H,52,71)(H,53,72)(H,54,67)(H,55,69)(H,56,73)(H,57,65)(H,75,76)
InChI Key GKZPHTZLQSSUOT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H79N11O19
Molecular Weight 1114.20 g/mol
Exact Mass 1113.55536933 g/mol
Topological Polar Surface Area (TPSA) 475.00 Ų
XlogP -2.70
Atomic LogP (AlogP) -4.41
H-Bond Acceptor 18
H-Bond Donor 16
Rotatable Bonds 38

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[[1-[[1-[[1-[[5-[Acetyl(hydroxy)amino]-1-[[1-[[3-hydroxy-1-[(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-4-oxo-3-(tetradec-7-enoylamino)butanoic 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 - 0.8600 86.00%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6214 62.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8232 82.32%
OATP1B3 inhibitior + 0.9292 92.92%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9644 96.44%
P-glycoprotein inhibitior + 0.7424 74.24%
P-glycoprotein substrate + 0.8046 80.46%
CYP3A4 substrate + 0.7205 72.05%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8724 87.24%
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 + 0.6306 63.06%
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 - 0.8973 89.73%
Skin irritation - 0.7540 75.40%
Skin corrosion - 0.9201 92.01%
Ames mutagenesis - 0.6232 62.32%
Human Ether-a-go-go-Related Gene inhibition - 0.3739 37.39%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.5541 55.41%
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 - 0.6024 60.24%
Acute Oral Toxicity (c) III 0.6087 60.87%
Estrogen receptor binding + 0.7234 72.34%
Androgen receptor binding + 0.6756 67.56%
Thyroid receptor binding + 0.5519 55.19%
Glucocorticoid receptor binding + 0.5534 55.34%
Aromatase binding + 0.6620 66.20%
PPAR gamma + 0.7106 71.06%
Honey bee toxicity - 0.8160 81.60%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5936 59.36%
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 99.85% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 99.01% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 97.89% 90.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 97.18% 93.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.16% 93.56%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 96.82% 98.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.36% 96.09%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 95.88% 91.81%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.80% 82.69%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 95.18% 95.00%
CHEMBL2514 O95665 Neurotensin receptor 2 93.77% 100.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 93.74% 94.66%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.55% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 93.17% 89.63%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.11% 90.08%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.45% 96.47%
CHEMBL259 P32245 Melanocortin receptor 4 92.17% 95.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.76% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 91.58% 91.19%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 91.49% 93.10%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 91.34% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.65% 97.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.19% 97.29%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 90.11% 96.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.50% 96.38%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.20% 100.00%
CHEMBL3837 P07711 Cathepsin L 89.14% 96.61%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.89% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.75% 96.90%
CHEMBL4040 P28482 MAP kinase ERK2 88.19% 83.82%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 87.99% 92.32%
CHEMBL3629 P68400 Casein kinase II alpha 87.30% 98.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.18% 95.89%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 86.42% 96.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.27% 99.23%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.89% 97.50%
CHEMBL220 P22303 Acetylcholinesterase 85.52% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.50% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.39% 97.64%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.18% 90.71%
CHEMBL5255 O00206 Toll-like receptor 4 84.24% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.05% 94.33%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 83.66% 97.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.66% 92.86%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 82.29% 95.36%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.27% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.79% 95.89%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 81.00% 92.08%
CHEMBL1873 P00750 Tissue-type plasminogen activator 80.78% 93.33%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.14% 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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Cross-Links

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PubChem 74932341
LOTUS LTS0272358
wikiData Q104167265