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Sna-60-367-18

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 5b2b26c5-9aef-411a-a2a0-c6e255f57563
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 5-[[5-amino-1-[[10-(3-amino-3-oxopropyl)-4-butan-2-yl-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-19-propan-2-yl-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid
SMILES (Canonical) CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)NC(CCCN)C(=O)NC1CC2=CC=C(C=C2)OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C3CCCN3C(=O)C(NC(=O)C(NC(=O)C(NC1=O)C(C)O)CCC(=O)O)C(C)C)CCC(=O)N)CC4=CC=C(C=C4)O)C(C)CC
SMILES (Isomeric) CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)NC(CCCN)C(=O)NC1CC2=CC=C(C=C2)OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C3CCCN3C(=O)C(NC(=O)C(NC(=O)C(NC1=O)C(C)O)CCC(=O)O)C(C)C)CCC(=O)N)CC4=CC=C(C=C4)O)C(C)CC
InChI InChI=1S/C74H114N12O19/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-25-59(90)77-52(35-38-60(91)92)66(96)78-51(23-21-40-75)65(95)81-56-43-48-28-32-50(33-29-48)105-74(104)63(45(5)8-2)84-69(99)55(42-47-26-30-49(88)31-27-47)82-67(97)53(34-37-58(76)89)79-71(101)57-24-22-41-86(57)73(103)62(44(3)4)83-68(98)54(36-39-61(93)94)80-72(102)64(46(6)87)85-70(56)100/h26-33,44-46,51-57,62-64,87-88H,7-25,34-43,75H2,1-6H3,(H2,76,89)(H,77,90)(H,78,96)(H,79,101)(H,80,102)(H,81,95)(H,82,97)(H,83,98)(H,84,99)(H,85,100)(H,91,92)(H,93,94)
InChI Key NGDNPQANYNDBAJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C74H114N12O19
Molecular Weight 1475.80 g/mol
Exact Mass 1474.83231945 g/mol
Topological Polar Surface Area (TPSA) 493.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 2.75
H-Bond Acceptor 18
H-Bond Donor 15
Rotatable Bonds 37

Synonyms

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AKOS040735458
SNA 60-367-18
SNA-60-367-18
5-[[5-Amino-1-[[10-(3-amino-3-oxopropyl)-4-butan-2-yl-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-19-propan-2-yl-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid

2D Structure

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2D Structure of Sna-60-367-18

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6101 61.01%
Caco-2 - 0.8630 86.30%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Lysosomes 0.5479 54.79%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8317 83.17%
OATP1B3 inhibitior + 0.9264 92.64%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9534 95.34%
P-glycoprotein inhibitior + 0.7421 74.21%
P-glycoprotein substrate + 0.8871 88.71%
CYP3A4 substrate + 0.7425 74.25%
CYP2C9 substrate - 0.5968 59.68%
CYP2D6 substrate - 0.7892 78.92%
CYP3A4 inhibition - 0.7161 71.61%
CYP2C9 inhibition - 0.9069 90.69%
CYP2C19 inhibition - 0.8657 86.57%
CYP2D6 inhibition - 0.8535 85.35%
CYP1A2 inhibition - 0.9594 95.94%
CYP2C8 inhibition + 0.8064 80.64%
CYP inhibitory promiscuity - 0.9317 93.17%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5960 59.60%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.8958 89.58%
Skin irritation - 0.7890 78.90%
Skin corrosion - 0.9292 92.92%
Ames mutagenesis - 0.6537 65.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7069 70.69%
Micronuclear + 0.8700 87.00%
Hepatotoxicity - 0.5448 54.48%
skin sensitisation - 0.8829 88.29%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.5308 53.08%
Acute Oral Toxicity (c) III 0.5632 56.32%
Estrogen receptor binding + 0.6146 61.46%
Androgen receptor binding + 0.7261 72.61%
Thyroid receptor binding + 0.6515 65.15%
Glucocorticoid receptor binding + 0.7573 75.73%
Aromatase binding + 0.7404 74.04%
PPAR gamma + 0.7651 76.51%
Honey bee toxicity - 0.6986 69.86%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9596 95.96%

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 99.97% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.49% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.25% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 99.12% 99.17%
CHEMBL3837 P07711 Cathepsin L 99.11% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.63% 91.11%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 98.44% 82.38%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.86% 90.08%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 96.61% 90.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 96.19% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.03% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.84% 95.89%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 95.47% 95.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.22% 93.56%
CHEMBL236 P41143 Delta opioid receptor 94.52% 99.35%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 93.94% 95.50%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.08% 97.64%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 92.80% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.44% 95.89%
CHEMBL4588 P22894 Matrix metalloproteinase 8 92.15% 94.66%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 91.77% 96.67%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.21% 97.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.14% 96.47%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.85% 96.90%
CHEMBL220 P22303 Acetylcholinesterase 90.71% 94.45%
CHEMBL2514 O95665 Neurotensin receptor 2 90.24% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.29% 95.56%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 89.27% 96.11%
CHEMBL2094135 Q96BI3 Gamma-secretase 89.25% 98.05%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.83% 92.88%
CHEMBL1293287 P14735 Insulin-degrading enzyme 88.69% 88.10%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.11% 85.14%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 87.87% 85.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 87.53% 98.33%
CHEMBL3524 P56524 Histone deacetylase 4 87.51% 92.97%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 86.84% 98.94%
CHEMBL1902 P62942 FK506-binding protein 1A 86.63% 97.05%
CHEMBL1937 Q92769 Histone deacetylase 2 86.30% 94.75%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 86.02% 96.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.85% 89.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.62% 97.25%
CHEMBL1255126 O15151 Protein Mdm4 85.60% 90.20%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.09% 82.69%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 84.32% 97.23%
CHEMBL5255 O00206 Toll-like receptor 4 83.49% 92.50%
CHEMBL4633 P22001 Voltage-gated potassium channel subunit Kv1.3 83.43% 100.00%
CHEMBL1075317 P61964 WD repeat-containing protein 5 82.92% 96.33%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 82.79% 82.86%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 82.36% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.17% 100.00%
CHEMBL1801 P00747 Plasminogen 81.95% 92.44%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.57% 99.18%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 81.42% 92.08%
CHEMBL340 P08684 Cytochrome P450 3A4 80.91% 91.19%
CHEMBL242 Q92731 Estrogen receptor beta 80.53% 98.35%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.12% 90.93%

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 85352709
LOTUS LTS0064079
wikiData Q105178841