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2-[[2-[[2-[[2-[[4-Amino-2-[[2-(hexadecanoylamino)-3-[5-oxo-2-(2-oxoheptadecyl)icosyl]sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic 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 1557c2cd-aa99-4b6b-a326-1e2bd427344e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name 2-[[2-[[2-[[2-[[4-amino-2-[[2-(hexadecanoylamino)-3-[5-oxo-2-(2-oxoheptadecyl)icosyl]sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid
SMILES (Canonical) CCCCCCCCCCCCCCCC(=O)CCC(CC(=O)CCCCCCCCCCCCCCC)CSCC(C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NCC(=O)NCC(=O)NC(CO)C(=O)O)NC(=O)CCCCCCCCCCCCCCC
SMILES (Isomeric) CCCCCCCCCCCCCCCC(=O)CCC(CC(=O)CCCCCCCCCCCCCCC)CSCC(C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NCC(=O)NCC(=O)NC(CO)C(=O)O)NC(=O)CCCCCCCCCCCCCCC
InChI InChI=1S/C70H129N7O13S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-57(80)47-46-56(48-58(81)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-91-55-62(75-64(83)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)69(88)76-59(49-63(71)82)68(87)77-60(52-78)67(86)73-50-65(84)72-51-66(85)74-61(53-79)70(89)90/h56,59-62,78-79H,4-55H2,1-3H3,(H2,71,82)(H,72,84)(H,73,86)(H,74,85)(H,75,83)(H,76,88)(H,77,87)(H,89,90)
InChI Key GXPSOMLVJGVBBF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C70H129N7O13S
Molecular Weight 1308.90 g/mol
Exact Mass 1307.93690837 g/mol
Topological Polar Surface Area (TPSA) 355.00 Ų
XlogP 16.00
Atomic LogP (AlogP) 11.20
H-Bond Acceptor 13
H-Bond Donor 10
Rotatable Bonds 67

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[2-[[2-[[2-[[4-Amino-2-[[2-(hexadecanoylamino)-3-[5-oxo-2-(2-oxoheptadecyl)icosyl]sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5631 56.31%
Caco-2 - 0.8566 85.66%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5437 54.37%
OATP2B1 inhibitior - 0.7159 71.59%
OATP1B1 inhibitior + 0.8555 85.55%
OATP1B3 inhibitior + 0.9278 92.78%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8677 86.77%
P-glycoprotein inhibitior + 0.7406 74.06%
P-glycoprotein substrate + 0.6499 64.99%
CYP3A4 substrate + 0.6451 64.51%
CYP2C9 substrate + 0.6156 61.56%
CYP2D6 substrate - 0.8652 86.52%
CYP3A4 inhibition - 0.9154 91.54%
CYP2C9 inhibition - 0.8771 87.71%
CYP2C19 inhibition - 0.8495 84.95%
CYP2D6 inhibition - 0.8635 86.35%
CYP1A2 inhibition - 0.8256 82.56%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9724 97.24%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6123 61.23%
Eye corrosion - 0.9757 97.57%
Eye irritation - 0.8946 89.46%
Skin irritation - 0.8582 85.82%
Skin corrosion - 0.9557 95.57%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4583 45.83%
Micronuclear + 0.5900 59.00%
Hepatotoxicity + 0.5110 51.10%
skin sensitisation - 0.8889 88.89%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity - 0.5778 57.78%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity - 0.6555 65.55%
Acute Oral Toxicity (c) III 0.7411 74.11%
Estrogen receptor binding + 0.7515 75.15%
Androgen receptor binding + 0.6416 64.16%
Thyroid receptor binding + 0.5420 54.20%
Glucocorticoid receptor binding + 0.5689 56.89%
Aromatase binding + 0.6731 67.31%
PPAR gamma + 0.6927 69.27%
Honey bee toxicity - 0.8641 86.41%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6002 60.02%
Fish aquatic toxicity - 0.5077 50.77%

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 99.66% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 99.60% 89.63%
CHEMBL4040 P28482 MAP kinase ERK2 99.09% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.53% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 97.15% 90.17%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.98% 95.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.20% 93.56%
CHEMBL236 P41143 Delta opioid receptor 95.66% 99.35%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 95.57% 91.81%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.34% 96.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.97% 97.29%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.08% 91.11%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 94.05% 92.08%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 93.46% 96.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 92.70% 94.66%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 92.67% 100.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 91.52% 92.29%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.21% 96.00%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 91.00% 96.67%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.84% 93.00%
CHEMBL1255126 O15151 Protein Mdm4 90.15% 90.20%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 90.06% 89.33%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 88.92% 97.23%
CHEMBL2514 O95665 Neurotensin receptor 2 87.64% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.14% 96.47%
CHEMBL259 P32245 Melanocortin receptor 4 86.92% 95.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.60% 94.45%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 86.40% 95.00%
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 86.13% 92.26%
CHEMBL3176 O43603 Galanin receptor 2 86.08% 98.89%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 85.92% 98.94%
CHEMBL3629 P68400 Casein kinase II alpha 85.48% 98.89%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.94% 89.50%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.62% 95.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.25% 82.69%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.11% 96.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.02% 100.00%
CHEMBL4608 P33032 Melanocortin receptor 5 83.75% 97.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.52% 91.19%
CHEMBL3018 Q9Y5Y6 Matriptase 83.50% 98.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.13% 94.33%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.94% 98.33%
CHEMBL1781 P11387 DNA topoisomerase I 82.83% 97.00%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 82.25% 85.94%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 81.68% 96.28%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.25% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.68% 92.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.61% 95.50%

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 139585739
LOTUS LTS0024136
wikiData Q77490626