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2-[3,18-Bis(2-amino-2-oxoethyl)-28-(10-chlorodecan-2-yl)-15,21-di(ethylidene)-27-hydroxy-6-(1-hydroxyethyl)-4,9-dimethyl-2,5,8,11,14,17,20,23,26,30-decaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazabicyclo[29.3.0]tetratriacontan-12-yl]acetamide

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 31c1b74d-dfcc-4275-a0aa-8dcc15eb53a8
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 2-[3,18-bis(2-amino-2-oxoethyl)-28-(10-chlorodecan-2-yl)-15,21-di(ethylidene)-27-hydroxy-6-(1-hydroxyethyl)-4,9-dimethyl-2,5,8,11,14,17,20,23,26,30-decaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazabicyclo[29.3.0]tetratriacontan-12-yl]acetamide
SMILES (Canonical) CC=C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N2CCCC2C(=O)NC(C(C(=O)NC(C(=O)NC(=CC)C(=O)NC(C(=O)N1)CC(=O)N)C(C)C)O)C(C)CCCCCCCCCl)CC(=O)N)C)C(C)O)C)CC(=O)N
SMILES (Isomeric) CC=C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N2CCCC2C(=O)NC(C(C(=O)NC(C(=O)NC(=CC)C(=O)NC(C(=O)N1)CC(=O)N)C(C)C)O)C(C)CCCCCCCCCl)CC(=O)N)C)C(C)O)C)CC(=O)N
InChI InChI=1S/C51H82ClN13O15/c1-9-29-43(72)59-31(22-35(53)67)45(74)56-27(6)42(71)63-40(28(7)66)51(80)64(8)34(24-37(55)69)50(79)65-21-17-19-33(65)47(76)62-39(26(5)18-15-13-11-12-14-16-20-52)41(70)49(78)61-38(25(3)4)48(77)58-30(10-2)44(73)60-32(23-36(54)68)46(75)57-29/h9-10,25-28,31-34,38-41,66,70H,11-24H2,1-8H3,(H2,53,67)(H2,54,68)(H2,55,69)(H,56,74)(H,57,75)(H,58,77)(H,59,72)(H,60,73)(H,61,78)(H,62,76)(H,63,71)
InChI Key BVPWTFZHTABZAH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H82ClN13O15
Molecular Weight 1152.70 g/mol
Exact Mass 1151.5741867 g/mol
Topological Polar Surface Area (TPSA) 443.00 Ų
XlogP -1.10
Atomic LogP (AlogP) -3.58
H-Bond Acceptor 15
H-Bond Donor 13
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[3,18-Bis(2-amino-2-oxoethyl)-28-(10-chlorodecan-2-yl)-15,21-di(ethylidene)-27-hydroxy-6-(1-hydroxyethyl)-4,9-dimethyl-2,5,8,11,14,17,20,23,26,30-decaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazabicyclo[29.3.0]tetratriacontan-12-yl]acetamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7400 74.00%
Caco-2 - 0.8613 86.13%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.5675 56.75%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8314 83.14%
OATP1B3 inhibitior + 0.9091 90.91%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8317 83.17%
BSEP inhibitior + 0.9146 91.46%
P-glycoprotein inhibitior + 0.7428 74.28%
P-glycoprotein substrate + 0.8729 87.29%
CYP3A4 substrate + 0.7338 73.38%
CYP2C9 substrate - 0.8018 80.18%
CYP2D6 substrate - 0.8680 86.80%
CYP3A4 inhibition - 0.8586 85.86%
CYP2C9 inhibition - 0.8625 86.25%
CYP2C19 inhibition - 0.8432 84.32%
CYP2D6 inhibition - 0.9289 92.89%
CYP1A2 inhibition - 0.8691 86.91%
CYP2C8 inhibition + 0.6544 65.44%
CYP inhibitory promiscuity - 0.9906 99.06%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.4915 49.15%
Eye corrosion - 0.9837 98.37%
Eye irritation - 0.8977 89.77%
Skin irritation - 0.7515 75.15%
Skin corrosion - 0.9000 90.00%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6547 65.47%
Micronuclear + 0.7700 77.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8560 85.60%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.5789 57.89%
Acute Oral Toxicity (c) III 0.6289 62.89%
Estrogen receptor binding + 0.7615 76.15%
Androgen receptor binding + 0.7180 71.80%
Thyroid receptor binding + 0.5336 53.36%
Glucocorticoid receptor binding + 0.5991 59.91%
Aromatase binding + 0.7221 72.21%
PPAR gamma + 0.7658 76.58%
Honey bee toxicity - 0.7490 74.90%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5290 52.90%
Fish aquatic toxicity + 0.6419 64.19%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.44% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.21% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 98.70% 94.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 98.19% 90.08%
CHEMBL325 Q13547 Histone deacetylase 1 97.36% 95.92%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 97.02% 96.47%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 95.41% 93.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.85% 94.45%
CHEMBL333 P08253 Matrix metalloproteinase-2 94.55% 96.31%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 94.54% 95.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.40% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.13% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.96% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 93.46% 83.82%
CHEMBL4588 P22894 Matrix metalloproteinase 8 92.61% 94.66%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.39% 89.34%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.95% 95.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 91.80% 82.38%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 90.63% 95.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 90.59% 95.56%
CHEMBL2443 P49862 Kallikrein 7 90.47% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.36% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.74% 95.50%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 89.66% 91.03%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.39% 85.14%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 88.96% 98.75%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 88.85% 97.47%
CHEMBL221 P23219 Cyclooxygenase-1 88.73% 90.17%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 88.02% 96.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.99% 89.00%
CHEMBL3837 P07711 Cathepsin L 87.94% 96.61%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.53% 97.64%
CHEMBL1902 P62942 FK506-binding protein 1A 86.47% 97.05%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.24% 97.25%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 84.94% 95.27%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.79% 93.03%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.73% 98.33%
CHEMBL5203 P33316 dUTP pyrophosphatase 84.70% 99.18%
CHEMBL1949 P62937 Cyclophilin A 84.65% 98.57%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.48% 100.00%
CHEMBL4302 P08183 P-glycoprotein 1 84.43% 92.98%
CHEMBL284 P27487 Dipeptidyl peptidase IV 84.40% 95.69%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 84.10% 92.38%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.65% 92.86%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.65% 100.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.47% 88.56%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 83.35% 90.24%
CHEMBL3012 Q13946 Phosphodiesterase 7A 82.25% 99.29%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.92% 85.00%
CHEMBL228 P31645 Serotonin transporter 81.36% 95.51%
CHEMBL321 P14780 Matrix metalloproteinase 9 81.00% 92.12%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.79% 97.50%

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 76032343
LOTUS LTS0251769
wikiData Q103817061