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(2S,5S,11S,14S,20S,23S)-20-benzyl-2-[(2R)-butan-2-yl]-11-[(2S)-butan-2-yl]-23-methyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-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 708654bc-f08c-437f-a161-52d3dde275e7
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (2S,5S,11S,14S,20S,23S)-20-benzyl-2-[(2R)-butan-2-yl]-11-[(2S)-butan-2-yl]-23-methyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H51N7O6S/c1-6-21(3)29-35-40-26(20-51-35)32(46)38-23(5)31(45)39-25(19-24-13-9-8-10-14-24)36(49)43-17-11-15-27(43)34(48)42-30(22(4)7-2)37(50)44-18-12-16-28(44)33(47)41-29/h8-10,13-14,20-23,25,27-30H,6-7,11-12,15-19H2,1-5H3,(H,38,46)(H,39,45)(H,41,47)(H,42,48)/t21-,22+,23+,25+,27+,28+,29+,30+/m1/s1
InChI Key WRYMAGLGOZIEQC-JXQFFULWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H51N7O6S
Molecular Weight 721.90 g/mol
Exact Mass 721.36215355 g/mol
Topological Polar Surface Area (TPSA) 198.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 2.72
H-Bond Acceptor 8
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 (2S,5S,11S,14S,20S,23S)-20-benzyl-2-[(2R)-butan-2-yl]-11-[(2S)-butan-2-yl]-23-methyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8286 82.86%
Caco-2 - 0.8449 84.49%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.4114 41.14%
OATP2B1 inhibitior + 0.5600 56.00%
OATP1B1 inhibitior + 0.8606 86.06%
OATP1B3 inhibitior + 0.9355 93.55%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9445 94.45%
P-glycoprotein inhibitior + 0.8014 80.14%
P-glycoprotein substrate + 0.7600 76.00%
CYP3A4 substrate + 0.6510 65.10%
CYP2C9 substrate - 0.5910 59.10%
CYP2D6 substrate - 0.8588 85.88%
CYP3A4 inhibition - 0.5289 52.89%
CYP2C9 inhibition - 0.6550 65.50%
CYP2C19 inhibition - 0.5566 55.66%
CYP2D6 inhibition - 0.8843 88.43%
CYP1A2 inhibition - 0.8109 81.09%
CYP2C8 inhibition + 0.5296 52.96%
CYP inhibitory promiscuity - 0.7980 79.80%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.6524 65.24%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9319 93.19%
Skin irritation - 0.7644 76.44%
Skin corrosion - 0.9246 92.46%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7197 71.97%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5784 57.84%
skin sensitisation - 0.8773 87.73%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.5558 55.58%
Acute Oral Toxicity (c) III 0.6616 66.16%
Estrogen receptor binding + 0.8017 80.17%
Androgen receptor binding + 0.7157 71.57%
Thyroid receptor binding + 0.5822 58.22%
Glucocorticoid receptor binding + 0.6657 66.57%
Aromatase binding + 0.6219 62.19%
PPAR gamma + 0.7449 74.49%
Honey bee toxicity - 0.8447 84.47%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9553 95.53%

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 99.75% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.75% 96.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 96.58% 93.03%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.41% 97.64%
CHEMBL221 P23219 Cyclooxygenase-1 95.88% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.70% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.75% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.69% 95.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 91.31% 82.38%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.09% 90.08%
CHEMBL3524 P56524 Histone deacetylase 4 90.53% 92.97%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.91% 93.00%
CHEMBL4447 Q9Y337 Kallikrein 5 88.57% 87.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.70% 99.23%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 87.61% 98.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.48% 97.25%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.09% 95.50%
CHEMBL5203 P33316 dUTP pyrophosphatase 85.72% 99.18%
CHEMBL6007 O75762 Transient receptor potential cation channel subfamily A member 1 85.43% 92.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.92% 90.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.06% 82.69%
CHEMBL226 P30542 Adenosine A1 receptor 82.66% 95.93%
CHEMBL1937 Q92769 Histone deacetylase 2 82.50% 94.75%
CHEMBL2443 P49862 Kallikrein 7 81.72% 94.00%
CHEMBL1978 P11511 Cytochrome P450 19A1 81.69% 91.76%
CHEMBL3202 P48147 Prolyl endopeptidase 81.14% 90.65%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.82% 95.89%

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 162909635
LOTUS LTS0072919
wikiData Q105311715