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2-[[3-Benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic 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 73bde140-2dbe-467b-a5bb-7f8a3a0aa3af
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 2-[[3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H59N7O9/c1-7-25(4)34(40(55)56)47-41(57)45-30-15-11-12-22-42-36(51)32(23-28-13-9-8-10-14-28)44-35(50)26(5)48(6)39(54)31(21-18-27-16-19-29(49)20-17-27)43-38(53)33(24(2)3)46-37(30)52/h8-10,13-14,16-17,19-20,24-26,30-34,49H,7,11-12,15,18,21-23H2,1-6H3,(H,42,51)(H,43,53)(H,44,50)(H,46,52)(H,55,56)(H2,45,47,57)
InChI Key QRBPBHIXDXCIEN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H59N7O9
Molecular Weight 793.90 g/mol
Exact Mass 793.43742649 g/mol
Topological Polar Surface Area (TPSA) 235.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 1.99
H-Bond Acceptor 8
H-Bond Donor 8
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[3-Benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6902 69.02%
Caco-2 - 0.8660 86.60%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6562 65.62%
OATP2B1 inhibitior + 0.5656 56.56%
OATP1B1 inhibitior + 0.8287 82.87%
OATP1B3 inhibitior + 0.9268 92.68%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8762 87.62%
P-glycoprotein inhibitior + 0.7545 75.45%
P-glycoprotein substrate + 0.8681 86.81%
CYP3A4 substrate + 0.7010 70.10%
CYP2C9 substrate + 0.6075 60.75%
CYP2D6 substrate - 0.8531 85.31%
CYP3A4 inhibition + 0.6650 66.50%
CYP2C9 inhibition - 0.6463 64.63%
CYP2C19 inhibition - 0.7110 71.10%
CYP2D6 inhibition - 0.8949 89.49%
CYP1A2 inhibition - 0.9338 93.38%
CYP2C8 inhibition + 0.7128 71.28%
CYP inhibitory promiscuity - 0.8580 85.80%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.6552 65.52%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9182 91.82%
Skin irritation - 0.7887 78.87%
Skin corrosion - 0.9375 93.75%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4708 47.08%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.5929 59.29%
skin sensitisation - 0.8889 88.89%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8471 84.71%
Acute Oral Toxicity (c) III 0.6705 67.05%
Estrogen receptor binding + 0.8220 82.20%
Androgen receptor binding + 0.7456 74.56%
Thyroid receptor binding + 0.5780 57.80%
Glucocorticoid receptor binding + 0.6215 62.15%
Aromatase binding + 0.5864 58.64%
PPAR gamma + 0.7422 74.22%
Honey bee toxicity - 0.8136 81.36%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9632 96.32%

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 99.91% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.78% 96.09%
CHEMBL268 P43235 Cathepsin K 96.78% 96.85%
CHEMBL226 P30542 Adenosine A1 receptor 96.31% 95.93%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.00% 90.08%
CHEMBL4072 P07858 Cathepsin B 92.87% 93.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.48% 97.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.47% 97.64%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.63% 93.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.02% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.00% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.98% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.38% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.34% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.34% 85.14%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 85.59% 92.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.30% 95.89%
CHEMBL4616 Q92847 Ghrelin receptor 85.08% 92.00%
CHEMBL1949 P62937 Cyclophilin A 84.94% 98.57%
CHEMBL1293287 P14735 Insulin-degrading enzyme 84.23% 88.10%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.78% 97.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.78% 97.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.39% 100.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 82.25% 90.93%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.20% 94.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.13% 89.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.09% 99.18%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.82% 95.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.27% 95.50%
CHEMBL3202 P48147 Prolyl endopeptidase 80.47% 90.65%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 73800258
LOTUS LTS0140554
wikiData Q104196118