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(4R,5S,8S,11S,19S,22S,25R)-22-[(2S)-butan-2-yl]-8-[(2R)-butan-2-yl]-4-methyl-11,25-di(propan-2-yl)-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octazapentacyclo[24.2.1.12,5.112,15.116,19]dotriaconta-1(28),2(32),12(31),14,16(30),26(29)-hexaene-6,9,20,23-tetrone

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 e761a503-ca51-4860-bc28-1d3c216b240b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (4R,5S,8S,11S,19S,22S,25R)-22-[(2S)-butan-2-yl]-8-[(2R)-butan-2-yl]-4-methyl-11,25-di(propan-2-yl)-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octazapentacyclo[24.2.1.12,5.112,15.116,19]dotriaconta-1(28),2(32),12(31),14,16(30),26(29)-hexaene-6,9,20,23-tetrone
SMILES (Canonical) CCC(C)C1C(=O)NC(C2=NC(=CS2)C3=NC(C(O3)C)C(=O)NC(C(=O)NC(C4=NC(=CS4)C5=NC(CO5)C(=O)N1)C(C)C)C(C)CC)C(C)C
SMILES (Isomeric) CC[C@H](C)[C@H]1C(=O)N[C@@H](C2=NC(=CS2)C3=N[C@@H]([C@H](O3)C)C(=O)N[C@H](C(=O)N[C@H](C4=NC(=CS4)C5=N[C@@H](CO5)C(=O)N1)C(C)C)[C@H](C)CC)C(C)C
InChI InChI=1S/C35H50N8O6S2/c1-10-17(7)25-29(45)39-24(16(5)6)35-38-22(14-51-35)33-43-27(19(9)49-33)31(47)42-26(18(8)11-2)30(46)40-23(15(3)4)34-37-21(13-50-34)32-36-20(12-48-32)28(44)41-25/h13-20,23-27H,10-12H2,1-9H3,(H,39,45)(H,40,46)(H,41,44)(H,42,47)/t17-,18+,19+,20-,23-,24+,25-,26-,27-/m0/s1
InChI Key TXYYEFNIVWFRLF-GDTGOQJPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H50N8O6S2
Molecular Weight 743.00 g/mol
Exact Mass 742.32947369 g/mol
Topological Polar Surface Area (TPSA) 242.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 3.68
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4R,5S,8S,11S,19S,22S,25R)-22-[(2S)-butan-2-yl]-8-[(2R)-butan-2-yl]-4-methyl-11,25-di(propan-2-yl)-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octazapentacyclo[24.2.1.12,5.112,15.116,19]dotriaconta-1(28),2(32),12(31),14,16(30),26(29)-hexaene-6,9,20,23-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8764 87.64%
Caco-2 - 0.8478 84.78%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4806 48.06%
OATP2B1 inhibitior + 0.5731 57.31%
OATP1B1 inhibitior + 0.8586 85.86%
OATP1B3 inhibitior + 0.9347 93.47%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9473 94.73%
P-glycoprotein inhibitior + 0.7692 76.92%
P-glycoprotein substrate + 0.6389 63.89%
CYP3A4 substrate + 0.5788 57.88%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8755 87.55%
CYP3A4 inhibition - 0.8480 84.80%
CYP2C9 inhibition - 0.7592 75.92%
CYP2C19 inhibition - 0.7596 75.96%
CYP2D6 inhibition - 0.8982 89.82%
CYP1A2 inhibition - 0.6764 67.64%
CYP2C8 inhibition - 0.5847 58.47%
CYP inhibitory promiscuity - 0.8984 89.84%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7343 73.43%
Carcinogenicity (trinary) Non-required 0.6221 62.21%
Eye corrosion - 0.9849 98.49%
Eye irritation - 0.9152 91.52%
Skin irritation - 0.7733 77.33%
Skin corrosion - 0.9250 92.50%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4002 40.02%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.5052 50.52%
skin sensitisation - 0.8276 82.76%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.7871 78.71%
Acute Oral Toxicity (c) III 0.5876 58.76%
Estrogen receptor binding + 0.7673 76.73%
Androgen receptor binding + 0.7514 75.14%
Thyroid receptor binding + 0.5854 58.54%
Glucocorticoid receptor binding + 0.6713 67.13%
Aromatase binding + 0.6069 60.69%
PPAR gamma + 0.6769 67.69%
Honey bee toxicity - 0.7977 79.77%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8989 89.89%

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
CHEMBL5103 Q969S8 Histone deacetylase 10 93.20% 90.08%
CHEMBL2581 P07339 Cathepsin D 93.11% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 92.21% 97.79%
CHEMBL1937 Q92769 Histone deacetylase 2 92.09% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.46% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.27% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.92% 97.25%
CHEMBL255 P29275 Adenosine A2b receptor 89.55% 98.59%
CHEMBL1949 P62937 Cyclophilin A 88.36% 98.57%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.15% 88.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.77% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.44% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.42% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.87% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 83.75% 95.93%
CHEMBL213 P08588 Beta-1 adrenergic receptor 83.67% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 82.83% 94.73%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.83% 93.03%
CHEMBL3384 Q16512 Protein kinase N1 81.73% 80.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.55% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.51% 85.14%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 80.45% 95.00%
CHEMBL202 P00374 Dihydrofolate reductase 80.01% 89.92%

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 163191317
LOTUS LTS0183803
wikiData Q105267172