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2-Benzyl-26-[1-(2-methylbut-3-en-2-yloxy)ethyl]-5-(2-methylbut-3-en-2-yloxymethyl)-14,23-di(propan-2-yl)-31-thia-3,6,12,15,21,24,27,32-octazatetracyclo[27.2.1.08,12.017,21]dotriacont-1(32)-ene-4,7,13,16,22,25,28-heptone

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 366ae437-875e-4060-b9bc-28068b5948e2
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-benzyl-26-[1-(2-methylbut-3-en-2-yloxy)ethyl]-5-(2-methylbut-3-en-2-yloxymethyl)-14,23-di(propan-2-yl)-31-thia-3,6,12,15,21,24,27,32-octazatetracyclo[27.2.1.08,12.017,21]dotriacont-1(32)-ene-4,7,13,16,22,25,28-heptone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C49H72N8O9S/c1-12-48(8,9)65-26-33-40(58)50-32(25-31-19-15-14-16-20-31)45-52-34(27-67-45)41(59)55-39(30(7)66-49(10,11)13-2)44(62)54-38(29(5)6)47(64)57-24-18-22-36(57)43(61)53-37(28(3)4)46(63)56-23-17-21-35(56)42(60)51-33/h12-16,19-20,28-30,32-39H,1-2,17-18,21-27H2,3-11H3,(H,50,58)(H,51,60)(H,53,61)(H,54,62)(H,55,59)
InChI Key WZIREJOXXYJFCS-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C49H72N8O9S
Molecular Weight 949.20 g/mol
Exact Mass 948.51429708 g/mol
Topological Polar Surface Area (TPSA) 242.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 2.83
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-Benzyl-26-[1-(2-methylbut-3-en-2-yloxy)ethyl]-5-(2-methylbut-3-en-2-yloxymethyl)-14,23-di(propan-2-yl)-31-thia-3,6,12,15,21,24,27,32-octazatetracyclo[27.2.1.08,12.017,21]dotriacont-1(32)-ene-4,7,13,16,22,25,28-heptone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7872 78.72%
Caco-2 - 0.8584 85.84%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6041 60.41%
OATP2B1 inhibitior - 0.7144 71.44%
OATP1B1 inhibitior + 0.8546 85.46%
OATP1B3 inhibitior + 0.9344 93.44%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9897 98.97%
P-glycoprotein inhibitior + 0.7568 75.68%
P-glycoprotein substrate + 0.7385 73.85%
CYP3A4 substrate + 0.7075 70.75%
CYP2C9 substrate - 0.6095 60.95%
CYP2D6 substrate - 0.8211 82.11%
CYP3A4 inhibition + 0.6087 60.87%
CYP2C9 inhibition - 0.7899 78.99%
CYP2C19 inhibition - 0.6988 69.88%
CYP2D6 inhibition - 0.8687 86.87%
CYP1A2 inhibition - 0.8066 80.66%
CYP2C8 inhibition + 0.6441 64.41%
CYP inhibitory promiscuity - 0.8694 86.94%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.6013 60.13%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.9042 90.42%
Skin irritation - 0.7524 75.24%
Skin corrosion - 0.9132 91.32%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6600 66.00%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5014 50.14%
skin sensitisation - 0.8226 82.26%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.7928 79.28%
Acute Oral Toxicity (c) III 0.6046 60.46%
Estrogen receptor binding + 0.8069 80.69%
Androgen receptor binding + 0.7299 72.99%
Thyroid receptor binding + 0.6355 63.55%
Glucocorticoid receptor binding + 0.6346 63.46%
Aromatase binding + 0.6268 62.68%
PPAR gamma + 0.7958 79.58%
Honey bee toxicity - 0.7444 74.44%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9866 98.66%

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 99.58% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.08% 94.45%
CHEMBL3524 P56524 Histone deacetylase 4 97.08% 92.97%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.92% 96.09%
CHEMBL1902 P62942 FK506-binding protein 1A 96.57% 97.05%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.01% 97.64%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.55% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.02% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.90% 90.08%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 92.39% 82.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.37% 95.89%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 92.07% 94.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.03% 97.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 91.49% 94.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.46% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.82% 93.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.46% 97.25%
CHEMBL5203 P33316 dUTP pyrophosphatase 87.40% 99.18%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.34% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 87.23% 90.17%
CHEMBL1951 P21397 Monoamine oxidase A 84.17% 91.49%
CHEMBL3202 P48147 Prolyl endopeptidase 83.73% 90.65%
CHEMBL284 P27487 Dipeptidyl peptidase IV 83.18% 95.69%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.87% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.76% 97.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.06% 93.03%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 80.74% 91.43%

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 153274428
LOTUS LTS0271719
wikiData Q105323211