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2-[3,18-Bis(2-amino-2-oxoethyl)-15,21-di(ethylidene)-27-hydroxy-6-(1-hydroxyethyl)-4,9-dimethyl-2,5,8,11,14,17,20,23,26,30-decaoxo-28-(12-oxotetradecan-2-yl)-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 b467067f-8225-4b35-9e70-db185218fd51
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)-15,21-di(ethylidene)-27-hydroxy-6-(1-hydroxyethyl)-4,9-dimethyl-2,5,8,11,14,17,20,23,26,30-decaoxo-28-(12-oxotetradecan-2-yl)-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazabicyclo[29.3.0]tetratriacontan-12-yl]acetamide
SMILES (Canonical) CCC(=O)CCCCCCCCCC(C)C1C(C(=O)NC(C(=O)NC(=CC)C(=O)NC(C(=O)NC(=CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N2CCCC2C(=O)N1)CC(=O)N)C)C(C)O)C)CC(=O)N)CC(=O)N)C(C)C)O
SMILES (Isomeric) CCC(=O)CCCCCCCCCC(C)C1C(C(=O)NC(C(=O)NC(=CC)C(=O)NC(C(=O)NC(=CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N2CCCC2C(=O)N1)CC(=O)N)C)C(C)O)C)CC(=O)N)CC(=O)N)C(C)C)O
InChI InChI=1S/C55H89N13O16/c1-10-32(70)22-19-17-15-13-14-16-18-21-29(6)43-45(74)53(82)64-42(28(4)5)52(81)61-34(12-3)48(77)63-36(26-40(57)72)50(79)60-33(11-2)47(76)62-35(25-39(56)71)49(78)59-30(7)46(75)66-44(31(8)69)55(84)67(9)38(27-41(58)73)54(83)68-24-20-23-37(68)51(80)65-43/h11-12,28-31,35-38,42-45,69,74H,10,13-27H2,1-9H3,(H2,56,71)(H2,57,72)(H2,58,73)(H,59,78)(H,60,79)(H,61,81)(H,62,76)(H,63,77)(H,64,82)(H,65,80)(H,66,75)
InChI Key HZHLPFLQTJCCHS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C55H89N13O16
Molecular Weight 1188.40 g/mol
Exact Mass 1187.65502380 g/mol
Topological Polar Surface Area (TPSA) 460.00 Ų
XlogP -0.90
Atomic LogP (AlogP) -3.06
H-Bond Acceptor 16
H-Bond Donor 13
Rotatable Bonds 20

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)-15,21-di(ethylidene)-27-hydroxy-6-(1-hydroxyethyl)-4,9-dimethyl-2,5,8,11,14,17,20,23,26,30-decaoxo-28-(12-oxotetradecan-2-yl)-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 + 0.6729 67.29%
Caco-2 - 0.8625 86.25%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.5864 58.64%
OATP2B1 inhibitior - 0.8606 86.06%
OATP1B1 inhibitior + 0.8201 82.01%
OATP1B3 inhibitior + 0.8828 88.28%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8817 88.17%
BSEP inhibitior + 0.9407 94.07%
P-glycoprotein inhibitior + 0.7428 74.28%
P-glycoprotein substrate + 0.8777 87.77%
CYP3A4 substrate + 0.7247 72.47%
CYP2C9 substrate - 0.7898 78.98%
CYP2D6 substrate - 0.8680 86.80%
CYP3A4 inhibition - 0.9007 90.07%
CYP2C9 inhibition - 0.8760 87.60%
CYP2C19 inhibition - 0.8830 88.30%
CYP2D6 inhibition - 0.9347 93.47%
CYP1A2 inhibition - 0.8718 87.18%
CYP2C8 inhibition + 0.6778 67.78%
CYP inhibitory promiscuity - 0.9912 99.12%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5515 55.15%
Eye corrosion - 0.9855 98.55%
Eye irritation - 0.8970 89.70%
Skin irritation - 0.7609 76.09%
Skin corrosion - 0.8998 89.98%
Ames mutagenesis - 0.7537 75.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6499 64.99%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8639 86.39%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7793 77.93%
Acute Oral Toxicity (c) III 0.6591 65.91%
Estrogen receptor binding + 0.7275 72.75%
Androgen receptor binding + 0.7177 71.77%
Thyroid receptor binding + 0.5404 54.04%
Glucocorticoid receptor binding + 0.6334 63.34%
Aromatase binding + 0.7300 73.00%
PPAR gamma + 0.7682 76.82%
Honey bee toxicity - 0.7442 74.42%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5376 53.76%
Fish aquatic toxicity + 0.7030 70.30%

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
CHEMBL325 Q13547 Histone deacetylase 1 99.73% 95.92%
CHEMBL2581 P07339 Cathepsin D 99.59% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.56% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 98.11% 94.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.22% 90.08%
CHEMBL4040 P28482 MAP kinase ERK2 97.17% 83.82%
CHEMBL333 P08253 Matrix metalloproteinase-2 96.53% 96.31%
CHEMBL4588 P22894 Matrix metalloproteinase 8 96.09% 94.66%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.66% 96.47%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 95.30% 93.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.51% 90.71%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 94.28% 82.38%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 94.02% 95.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.24% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.77% 91.11%
CHEMBL321 P14780 Matrix metalloproteinase 9 92.34% 92.12%
CHEMBL1902 P62942 FK506-binding protein 1A 92.29% 97.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.08% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.93% 95.56%
CHEMBL2443 P49862 Kallikrein 7 91.48% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.04% 97.25%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 90.57% 95.71%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.14% 93.03%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 89.09% 97.47%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.55% 95.50%
CHEMBL3837 P07711 Cathepsin L 88.50% 96.61%
CHEMBL221 P23219 Cyclooxygenase-1 87.51% 90.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.49% 100.00%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 87.06% 95.27%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.97% 94.45%
CHEMBL213 P08588 Beta-1 adrenergic receptor 86.80% 95.56%
CHEMBL1949 P62937 Cyclophilin A 86.45% 98.57%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.38% 100.00%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 86.00% 96.03%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.65% 97.64%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.48% 85.14%
CHEMBL3012 Q13946 Phosphodiesterase 7A 85.40% 99.29%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.86% 98.33%
CHEMBL3045 P05771 Protein kinase C beta 84.79% 97.63%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.73% 98.75%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.35% 97.29%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.27% 93.56%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.85% 90.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.80% 89.00%
CHEMBL332 P03956 Matrix metalloproteinase-1 82.38% 94.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.15% 99.17%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.05% 97.50%
CHEMBL1829 O15379 Histone deacetylase 3 82.03% 95.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.88% 99.18%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.60% 99.23%
CHEMBL2514 O95665 Neurotensin receptor 2 81.60% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.31% 92.86%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.04% 89.50%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.58% 88.56%

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 76032394
LOTUS LTS0264029
wikiData Q104168542