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Sna-60-367-8

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 57b5b68e-cb60-4154-a52b-3a93777dd832
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 5-[[5-amino-1-[[10-(3-amino-3-oxopropyl)-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-4,19-di(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-(3-hydroxyheptadecanoylamino)-5-oxopentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C74H114N12O20/c1-7-8-9-10-11-12-13-14-15-16-17-18-21-49(89)42-59(91)77-52(33-36-60(92)93)66(97)78-51(22-19-38-75)65(96)81-56-41-47-26-30-50(31-27-47)106-74(105)63(44(4)5)84-69(100)55(40-46-24-28-48(88)29-25-46)82-67(98)53(32-35-58(76)90)79-71(102)57-23-20-39-86(57)73(104)62(43(2)3)83-68(99)54(34-37-61(94)95)80-72(103)64(45(6)87)85-70(56)101/h24-31,43-45,49,51-57,62-64,87-89H,7-23,32-42,75H2,1-6H3,(H2,76,90)(H,77,91)(H,78,97)(H,79,102)(H,80,103)(H,81,96)(H,82,98)(H,83,99)(H,84,100)(H,85,101)(H,92,93)(H,94,95)
InChI Key LHAAAQHVADRZQQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C74H114N12O20
Molecular Weight 1491.80 g/mol
Exact Mass 1490.82723407 g/mol
Topological Polar Surface Area (TPSA) 513.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 1.72
H-Bond Acceptor 19
H-Bond Donor 16
Rotatable Bonds 37

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Sna-60-367-8

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 - 0.8629 86.29%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Lysosomes 0.5479 54.79%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8304 83.04%
OATP1B3 inhibitior + 0.9264 92.64%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9455 94.55%
P-glycoprotein inhibitior + 0.7418 74.18%
P-glycoprotein substrate + 0.8873 88.73%
CYP3A4 substrate + 0.7446 74.46%
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 + 0.8097 80.97%
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 - 0.8957 89.57%
Skin irritation - 0.7890 78.90%
Skin corrosion - 0.9292 92.92%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7161 71.61%
Micronuclear + 0.8700 87.00%
Hepatotoxicity + 0.5302 53.02%
skin sensitisation - 0.8829 88.29%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.5357 53.57%
Acute Oral Toxicity (c) III 0.5632 56.32%
Estrogen receptor binding + 0.5922 59.22%
Androgen receptor binding + 0.7402 74.02%
Thyroid receptor binding + 0.6795 67.95%
Glucocorticoid receptor binding + 0.7787 77.87%
Aromatase binding + 0.7512 75.12%
PPAR gamma + 0.7601 76.01%
Honey bee toxicity - 0.6948 69.48%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5900 59.00%
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 99.29% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.88% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.67% 99.17%
CHEMBL3837 P07711 Cathepsin L 98.02% 96.61%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 97.97% 82.38%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.64% 90.08%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 96.46% 90.71%
CHEMBL236 P41143 Delta opioid receptor 96.43% 99.35%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.80% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.56% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 95.29% 93.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.17% 85.14%
CHEMBL4588 P22894 Matrix metalloproteinase 8 93.96% 94.66%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.83% 93.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 93.75% 95.50%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 93.45% 95.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 93.02% 100.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.01% 97.64%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 91.11% 96.11%
CHEMBL2514 O95665 Neurotensin receptor 2 90.65% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.37% 96.90%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.96% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.88% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.66% 95.56%
CHEMBL1293287 P14735 Insulin-degrading enzyme 89.29% 88.10%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.14% 96.47%
CHEMBL2094135 Q96BI3 Gamma-secretase 88.82% 98.05%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.77% 97.14%
CHEMBL1902 P62942 FK506-binding protein 1A 88.50% 97.05%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 88.00% 98.33%
CHEMBL1255126 O15151 Protein Mdm4 87.56% 90.20%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.45% 82.69%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 86.88% 96.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 86.70% 97.23%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 86.44% 85.00%
CHEMBL3524 P56524 Histone deacetylase 4 85.95% 92.97%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.05% 89.50%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 84.91% 98.94%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.80% 92.88%
CHEMBL1075317 P61964 WD repeat-containing protein 5 84.27% 96.33%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 83.67% 96.67%
CHEMBL340 P08684 Cytochrome P450 3A4 83.48% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.09% 100.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 82.56% 100.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.09% 99.18%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 81.72% 92.08%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 81.52% 82.86%
CHEMBL221 P23219 Cyclooxygenase-1 81.05% 90.17%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.71% 88.56%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.69% 90.93%
CHEMBL1801 P00747 Plasminogen 80.06% 92.44%

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 73309057
LOTUS LTS0269357
wikiData Q105151663