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(1R,8R,11S,14R,21R,24S)-8-benzyl-21-[(2R)-butan-2-yl]-11,24-bis[(1R)-1-hydroxyethyl]-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octazatetracyclo[12.12.4.14,7.117,20]dotriaconta-4,7(32),17,20(31)-tetraene-3,10,13,16,23,26-hexone

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 486e6cba-4833-491e-93ab-a63aaf39bfe5
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (1R,8R,11S,14R,21R,24S)-8-benzyl-21-[(2R)-butan-2-yl]-11,24-bis[(1R)-1-hydroxyethyl]-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octazatetracyclo[12.12.4.14,7.117,20]dotriaconta-4,7(32),17,20(31)-tetraene-3,10,13,16,23,26-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H44N8O8S4/c1-5-16(2)25-35-40-22(13-53-35)29(47)38-23-14-54-55-15-24(31(49)43-27(18(4)45)33(51)41-25)37-28(46)21-12-52-34(39-21)20(11-19-9-7-6-8-10-19)36-32(50)26(17(3)44)42-30(23)48/h6-10,12-13,16-18,20,23-27,44-45H,5,11,14-15H2,1-4H3,(H,36,50)(H,37,46)(H,38,47)(H,41,51)(H,42,48)(H,43,49)/t16-,17-,18-,20-,23+,24+,25-,26+,27+/m1/s1
InChI Key VUFHWAQOMDAXGA-NLUXLWHWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H44N8O8S4
Molecular Weight 833.00 g/mol
Exact Mass 832.21649509 g/mol
Topological Polar Surface Area (TPSA) 348.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 1.24
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,8R,11S,14R,21R,24S)-8-benzyl-21-[(2R)-butan-2-yl]-11,24-bis[(1R)-1-hydroxyethyl]-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octazatetracyclo[12.12.4.14,7.117,20]dotriaconta-4,7(32),17,20(31)-tetraene-3,10,13,16,23,26-hexone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8649 86.49%
Caco-2 - 0.8759 87.59%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.5656 56.56%
OATP2B1 inhibitior - 0.5812 58.12%
OATP1B1 inhibitior + 0.8937 89.37%
OATP1B3 inhibitior + 0.9342 93.42%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9103 91.03%
P-glycoprotein inhibitior + 0.7369 73.69%
P-glycoprotein substrate + 0.6773 67.73%
CYP3A4 substrate + 0.6079 60.79%
CYP2C9 substrate - 0.5891 58.91%
CYP2D6 substrate - 0.8546 85.46%
CYP3A4 inhibition - 0.7471 74.71%
CYP2C9 inhibition - 0.7564 75.64%
CYP2C19 inhibition - 0.7234 72.34%
CYP2D6 inhibition - 0.8779 87.79%
CYP1A2 inhibition - 0.7257 72.57%
CYP2C8 inhibition + 0.5468 54.68%
CYP inhibitory promiscuity - 0.9190 91.90%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.6500 65.00%
Carcinogenicity (trinary) Non-required 0.6316 63.16%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9136 91.36%
Skin irritation - 0.7716 77.16%
Skin corrosion - 0.9296 92.96%
Ames mutagenesis - 0.5554 55.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7414 74.14%
Micronuclear + 0.8500 85.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8429 84.29%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.6784 67.84%
Nephrotoxicity - 0.7680 76.80%
Acute Oral Toxicity (c) III 0.5909 59.09%
Estrogen receptor binding + 0.7792 77.92%
Androgen receptor binding + 0.7185 71.85%
Thyroid receptor binding + 0.5725 57.25%
Glucocorticoid receptor binding + 0.6567 65.67%
Aromatase binding + 0.6042 60.42%
PPAR gamma + 0.7479 74.79%
Honey bee toxicity - 0.8401 84.01%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9199 91.99%

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 99.13% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.88% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.04% 90.17%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 94.26% 93.03%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.05% 97.64%
CHEMBL226 P30542 Adenosine A1 receptor 92.80% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.65% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.63% 95.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.04% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 90.01% 94.75%
CHEMBL4447 Q9Y337 Kallikrein 5 89.31% 87.50%
CHEMBL4071 P08311 Cathepsin G 88.79% 94.64%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.74% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.92% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.33% 92.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.60% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 84.76% 94.73%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.97% 90.08%
CHEMBL1801 P00747 Plasminogen 80.77% 92.44%

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 163106363
LOTUS LTS0260374
wikiData Q105297180