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YM-216391

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 e6c26ada-d921-4b68-a777-f343f6b6bec7
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (20R,23S)-20-[(2R)-butan-2-yl]-16-phenyl-23-propan-2-yl-3,7,15,28-tetraoxa-11-thia-19,22,25,30,31,32,33,34-octazahexacyclo[25.2.1.12,5.16,9.110,13.114,17]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H32N8O7S/c1-5-17(4)25-29(44)40-24(16(2)3)28(43)35-11-23-36-19(12-46-23)31-37-20(13-47-31)32-38-21(14-48-32)34-39-22(15-50-34)33-42-26(30(45)41-25)27(49-33)18-9-7-6-8-10-18/h6-10,12-17,24-25H,5,11H2,1-4H3,(H,35,43)(H,40,44)(H,41,45)/t17-,24+,25-/m1/s1
InChI Key TXKVZUHICTYULO-HCOMASKESA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C34H32N8O7S
Molecular Weight 696.70 g/mol
Exact Mass 696.21146656 g/mol
Topological Polar Surface Area (TPSA) 233.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 5.35
H-Bond Acceptor 13
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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YM-216391
YM216391
YM 216391
RefChem:934426
230645-58-6
3,7,15,28-Tetraoxa-11-thia-19,22,25,30,31,32,33,34-octaazahexacyclo(25.2.1.12,5.16,9.110,13.114,17)tetratriaconta-2(34),4,6(33),8,10(32),12,14(31),16,27(30),29-decaene-18,21,24-trione, 23-(1-methylethyl)-20-((1S)-1-methylpropyl)-16-phenyl-, (20S,23R)-
I0ZXM82ED1
SCHEMBL29884214
(20R,23S)-20-[(2R)-butan-2-yl]-16-phenyl-23-(propan-2-yl)-3,7,15,28-tetraoxa-11-thia-19,22,25,30,31,32,33,34-octaazahexacyclo[25.2.1.1(2,5).1(6,9).1(10,13).1(14,17)]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione

2D Structure

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2D Structure of YM-216391

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9275 92.75%
Caco-2 - 0.8690 86.90%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability + 0.6571 65.71%
Subcellular localzation Mitochondria 0.6082 60.82%
OATP2B1 inhibitior - 0.7130 71.30%
OATP1B1 inhibitior + 0.8829 88.29%
OATP1B3 inhibitior + 0.9342 93.42%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8861 88.61%
BSEP inhibitior + 0.9843 98.43%
P-glycoprotein inhibitior + 0.7765 77.65%
P-glycoprotein substrate + 0.7054 70.54%
CYP3A4 substrate + 0.6396 63.96%
CYP2C9 substrate + 0.6048 60.48%
CYP2D6 substrate - 0.8619 86.19%
CYP3A4 inhibition - 0.8147 81.47%
CYP2C9 inhibition - 0.6116 61.16%
CYP2C19 inhibition - 0.6232 62.32%
CYP2D6 inhibition - 0.9252 92.52%
CYP1A2 inhibition - 0.6091 60.91%
CYP2C8 inhibition + 0.7296 72.96%
CYP inhibitory promiscuity - 0.7049 70.49%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7643 76.43%
Carcinogenicity (trinary) Non-required 0.6438 64.38%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9311 93.11%
Skin irritation - 0.7834 78.34%
Skin corrosion - 0.9249 92.49%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8413 84.13%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5728 57.28%
skin sensitisation - 0.8457 84.57%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7769 77.69%
Acute Oral Toxicity (c) III 0.5992 59.92%
Estrogen receptor binding + 0.7979 79.79%
Androgen receptor binding + 0.7773 77.73%
Thyroid receptor binding + 0.6019 60.19%
Glucocorticoid receptor binding + 0.6757 67.57%
Aromatase binding + 0.6103 61.03%
PPAR gamma + 0.7242 72.42%
Honey bee toxicity - 0.7300 73.00%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.7880 78.80%

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 98.64% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 93.76% 95.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.97% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.10% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.98% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.06% 96.09%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 90.00% 88.84%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.82% 95.50%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 89.82% 87.67%
CHEMBL1937 Q92769 Histone deacetylase 2 89.37% 94.75%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 89.15% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.11% 90.08%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.47% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.98% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 87.67% 94.73%
CHEMBL255 P29275 Adenosine A2b receptor 84.68% 98.59%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.53% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.08% 93.03%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.73% 88.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.66% 90.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.54% 93.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.25% 100.00%
CHEMBL1801 P00747 Plasminogen 83.21% 92.44%
CHEMBL2243 O00519 Anandamide amidohydrolase 82.82% 97.53%
CHEMBL2443 P49862 Kallikrein 7 81.96% 94.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 81.71% 89.44%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.20% 97.64%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.79% 92.62%

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.
Garcinia dulcis

Cross-Links

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PubChem 11342963
LOTUS LTS0078736
wikiData Q105300669