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(2E,4E,9E,13R)-N-[(E)-3-[[(2S,5S,8R,12S)-5-[(2S)-butan-2-yl]-2-[(1R)-1-hydroxyethyl]-14,14-dimethyl-3,6,9,15-tetraoxo-1,4,7,10,13-pentazabicyclo[10.2.1]pentadecan-8-yl]methylamino]-3-oxoprop-1-enyl]-13-hydroxytetradeca-2,4,9-trienamide

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 a6510d37-869b-42a0-ae2a-11275da9862e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (2E,4E,9E,13R)-N-[(E)-3-[[(2S,5S,8R,12S)-5-[(2S)-butan-2-yl]-2-[(1R)-1-hydroxyethyl]-14,14-dimethyl-3,6,9,15-tetraoxo-1,4,7,10,13-pentazabicyclo[10.2.1]pentadecan-8-yl]methylamino]-3-oxoprop-1-enyl]-13-hydroxytetradeca-2,4,9-trienamide
SMILES (Canonical) CCC(C)C1C(=O)NC(C(=O)NCC2C(=O)N(C(C(=O)N1)C(C)O)C(N2)(C)C)CNC(=O)C=CNC(=O)C=CC=CCCCC=CCCC(C)O
SMILES (Isomeric) CC[C@H](C)[C@H]1C(=O)N[C@@H](C(=O)NC[C@H]2C(=O)N([C@H](C(=O)N1)[C@@H](C)O)C(N2)(C)C)CNC(=O)/C=C/NC(=O)/C=C/C=C/CCC/C=C/CC[C@@H](C)O
InChI InChI=1S/C36H57N7O8/c1-7-23(2)30-33(49)40-26(32(48)39-22-27-35(51)43(36(5,6)42-27)31(25(4)45)34(50)41-30)21-38-29(47)19-20-37-28(46)18-16-14-12-10-8-9-11-13-15-17-24(3)44/h11-14,16,18-20,23-27,30-31,42,44-45H,7-10,15,17,21-22H2,1-6H3,(H,37,46)(H,38,47)(H,39,48)(H,40,49)(H,41,50)/b13-11+,14-12+,18-16+,20-19+/t23-,24+,25+,26+,27-,30-,31-/m0/s1
InChI Key XZZVOQKBPDAPKO-DYCVRASFSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H57N7O8
Molecular Weight 715.90 g/mol
Exact Mass 715.42686180 g/mol
Topological Polar Surface Area (TPSA) 218.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 0.16
H-Bond Acceptor 9
H-Bond Donor 8
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2E,4E,9E,13R)-N-[(E)-3-[[(2S,5S,8R,12S)-5-[(2S)-butan-2-yl]-2-[(1R)-1-hydroxyethyl]-14,14-dimethyl-3,6,9,15-tetraoxo-1,4,7,10,13-pentazabicyclo[10.2.1]pentadecan-8-yl]methylamino]-3-oxoprop-1-enyl]-13-hydroxytetradeca-2,4,9-trienamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9049 90.49%
Caco-2 - 0.8677 86.77%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5562 55.62%
OATP2B1 inhibitior + 0.5663 56.63%
OATP1B1 inhibitior + 0.8123 81.23%
OATP1B3 inhibitior + 0.9152 91.52%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9717 97.17%
P-glycoprotein inhibitior + 0.7315 73.15%
P-glycoprotein substrate + 0.8243 82.43%
CYP3A4 substrate + 0.7141 71.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8773 87.73%
CYP3A4 inhibition - 0.9335 93.35%
CYP2C9 inhibition - 0.8313 83.13%
CYP2C19 inhibition - 0.8375 83.75%
CYP2D6 inhibition - 0.9239 92.39%
CYP1A2 inhibition - 0.8916 89.16%
CYP2C8 inhibition + 0.5877 58.77%
CYP inhibitory promiscuity - 0.9378 93.78%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5677 56.77%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.9172 91.72%
Skin irritation - 0.7544 75.44%
Skin corrosion - 0.8980 89.80%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5273 52.73%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8567 85.67%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.6535 65.35%
Acute Oral Toxicity (c) III 0.6371 63.71%
Estrogen receptor binding + 0.8195 81.95%
Androgen receptor binding + 0.6591 65.91%
Thyroid receptor binding + 0.5870 58.70%
Glucocorticoid receptor binding + 0.7036 70.36%
Aromatase binding + 0.5851 58.51%
PPAR gamma + 0.7885 78.85%
Honey bee toxicity - 0.7736 77.36%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.6628 66.28%

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 99.24% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 99.06% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.26% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 97.41% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.35% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.25% 91.11%
CHEMBL255 P29275 Adenosine A2b receptor 95.56% 98.59%
CHEMBL236 P41143 Delta opioid receptor 93.68% 99.35%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.26% 90.08%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.06% 96.38%
CHEMBL4588 P22894 Matrix metalloproteinase 8 91.62% 94.66%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.55% 89.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.47% 97.29%
CHEMBL2996 Q05655 Protein kinase C delta 90.53% 97.79%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.13% 97.25%
CHEMBL299 P17252 Protein kinase C alpha 88.85% 98.03%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 88.10% 92.29%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.06% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.21% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.15% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.97% 95.56%
CHEMBL222 P23975 Norepinephrine transporter 86.62% 96.06%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.62% 96.90%
CHEMBL226 P30542 Adenosine A1 receptor 86.30% 95.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.07% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.44% 97.09%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.76% 88.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.44% 96.47%
CHEMBL2094135 Q96BI3 Gamma-secretase 83.58% 98.05%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.58% 94.33%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.42% 95.71%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.35% 92.88%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.14% 95.50%
CHEMBL1859 O95180 Voltage-gated T-type calcium channel alpha-1H subunit 82.64% 98.57%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.62% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.57% 98.75%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.48% 91.24%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.29% 99.17%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.73% 93.03%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.49% 89.50%
CHEMBL4071 P08311 Cathepsin G 80.49% 94.64%

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 145987457
LOTUS LTS0118838
wikiData Q105345269