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3-[6-Butan-2-yl-3-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-23-methyl-18-(2-methylpropyl)-2,5,8,11,14,20-hexaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracos-16-en-9-yl]propanamide

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 aae04b72-94c9-4c9b-bf42-36df1581354a
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 3-[6-butan-2-yl-3-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-23-methyl-18-(2-methylpropyl)-2,5,8,11,14,20-hexaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracos-16-en-9-yl]propanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H56N8O9/c1-6-22(5)32-36(53)43-28(19-46)37(54)45-18-21(4)14-29(45)35(52)41-24(13-20(2)3)16-39-27(15-23-7-9-25(47)10-8-23)33(50)40-17-31(49)42-26(34(51)44-32)11-12-30(38)48/h7-10,16,20-22,24,26-29,32,46-47H,6,11-15,17-19H2,1-5H3,(H2,38,48)(H,40,50)(H,41,52)(H,42,49)(H,43,53)(H,44,51)
InChI Key TZHROWIOAVYSMP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H56N8O9
Molecular Weight 756.90 g/mol
Exact Mass 756.41702539 g/mol
Topological Polar Surface Area (TPSA) 262.00 Ų
XlogP 1.00
Atomic LogP (AlogP) -0.97
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[6-Butan-2-yl-3-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-23-methyl-18-(2-methylpropyl)-2,5,8,11,14,20-hexaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracos-16-en-9-yl]propanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9465 94.65%
Caco-2 - 0.8829 88.29%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5456 54.56%
OATP2B1 inhibitior + 0.5499 54.99%
OATP1B1 inhibitior + 0.8211 82.11%
OATP1B3 inhibitior + 0.9357 93.57%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9386 93.86%
P-glycoprotein inhibitior + 0.7373 73.73%
P-glycoprotein substrate + 0.8999 89.99%
CYP3A4 substrate + 0.7058 70.58%
CYP2C9 substrate - 0.7948 79.48%
CYP2D6 substrate - 0.8212 82.12%
CYP3A4 inhibition - 0.8958 89.58%
CYP2C9 inhibition - 0.9499 94.99%
CYP2C19 inhibition - 0.9188 91.88%
CYP2D6 inhibition - 0.8881 88.81%
CYP1A2 inhibition - 0.9395 93.95%
CYP2C8 inhibition + 0.7262 72.62%
CYP inhibitory promiscuity - 0.9908 99.08%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.6199 61.99%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9195 91.95%
Skin irritation - 0.7802 78.02%
Skin corrosion - 0.9144 91.44%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4597 45.97%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.6228 62.28%
skin sensitisation - 0.8682 86.82%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6188 61.88%
Acute Oral Toxicity (c) III 0.5912 59.12%
Estrogen receptor binding + 0.8193 81.93%
Androgen receptor binding + 0.7039 70.39%
Thyroid receptor binding + 0.5703 57.03%
Glucocorticoid receptor binding + 0.6006 60.06%
Aromatase binding + 0.6347 63.47%
PPAR gamma + 0.7362 73.62%
Honey bee toxicity - 0.7611 76.11%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5452 54.52%
Fish aquatic toxicity - 0.3651 36.51%

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 99.56% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.35% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.44% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.35% 97.25%
CHEMBL4040 P28482 MAP kinase ERK2 96.43% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.56% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.29% 91.11%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 92.23% 99.09%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 92.14% 93.10%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 92.11% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.31% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.99% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.58% 90.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.47% 86.33%
CHEMBL4506 Q96EB6 NAD-dependent deacetylase sirtuin 1 89.61% 88.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.44% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.33% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.97% 96.90%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.71% 95.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 87.23% 82.38%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.18% 82.69%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 86.81% 97.64%
CHEMBL2443 P49862 Kallikrein 7 86.53% 94.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 85.93% 97.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.72% 95.89%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 84.04% 96.69%
CHEMBL2996 Q05655 Protein kinase C delta 81.64% 97.79%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.57% 93.56%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.38% 90.93%
CHEMBL4071 P08311 Cathepsin G 81.11% 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 44123407
LOTUS LTS0212937
wikiData Q105268197