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Sna-60-367-5

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 4f3b8f0d-0b6d-4087-820f-fda6135ecdd2
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-[(3-hydroxy-14-methylpentadecanoyl)amino]-5-oxopentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C74H114N12O20/c1-8-44(6)63-74(105)106-50-29-25-47(26-30-50)40-56(81-65(96)51(21-17-37-75)78-66(97)52(32-35-60(92)93)77-59(91)41-49(89)20-16-14-12-10-9-11-13-15-19-42(2)3)70(101)85-64(45(7)87)72(103)80-54(33-36-61(94)95)68(99)83-62(43(4)5)73(104)86-38-18-22-57(86)71(102)79-53(31-34-58(76)90)67(98)82-55(69(100)84-63)39-46-23-27-48(88)28-24-46/h23-30,42-45,49,51-57,62-64,87-89H,8-22,31-41,75H2,1-7H3,(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 GHWIRHUMSKYNIJ-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 3.20
Atomic LogP (AlogP) 1.58
H-Bond Acceptor 19
H-Bond Donor 16
Rotatable Bonds 36

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Sna-60-367-5

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 - 0.8634 86.34%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.5479 54.79%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8335 83.35%
OATP1B3 inhibitior + 0.9264 92.64%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9500 95.00%
P-glycoprotein inhibitior + 0.7418 74.18%
P-glycoprotein substrate + 0.8849 88.49%
CYP3A4 substrate + 0.7483 74.83%
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 + 0.8139 81.39%
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 - 0.6537 65.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7223 72.23%
Micronuclear + 0.8700 87.00%
Hepatotoxicity - 0.5073 50.73%
skin sensitisation - 0.8829 88.29%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.5703 57.03%
Acute Oral Toxicity (c) III 0.5632 56.32%
Estrogen receptor binding + 0.5905 59.05%
Androgen receptor binding + 0.7394 73.94%
Thyroid receptor binding + 0.6809 68.09%
Glucocorticoid receptor binding + 0.7860 78.60%
Aromatase binding + 0.7528 75.28%
PPAR gamma + 0.7623 76.23%
Honey bee toxicity - 0.6650 66.50%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5400 54.00%
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 99.96% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.54% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.30% 94.45%
CHEMBL3837 P07711 Cathepsin L 98.84% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.70% 91.11%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 98.22% 82.38%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.58% 99.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.15% 90.08%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 96.89% 90.71%
CHEMBL236 P41143 Delta opioid receptor 96.74% 99.35%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.16% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 95.76% 93.00%
CHEMBL220 P22303 Acetylcholinesterase 95.37% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.28% 95.89%
CHEMBL2094135 Q96BI3 Gamma-secretase 95.14% 98.05%
CHEMBL4588 P22894 Matrix metalloproteinase 8 95.11% 94.66%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.89% 85.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.78% 93.56%
CHEMBL1937 Q92769 Histone deacetylase 2 92.50% 94.75%
CHEMBL1255126 O15151 Protein Mdm4 92.13% 90.20%
CHEMBL2514 O95665 Neurotensin receptor 2 91.66% 100.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 91.53% 95.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 91.49% 95.50%
CHEMBL1293287 P14735 Insulin-degrading enzyme 91.39% 88.10%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.21% 95.89%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.05% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.52% 95.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.35% 96.47%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.02% 96.90%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 89.77% 96.67%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 89.74% 96.11%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.45% 97.14%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 89.07% 98.94%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 87.85% 85.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 86.96% 97.23%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.81% 89.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.81% 100.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 86.67% 90.93%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 86.41% 98.33%
CHEMBL1075317 P61964 WD repeat-containing protein 5 85.55% 96.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.42% 82.69%
CHEMBL1902 P62942 FK506-binding protein 1A 85.31% 97.05%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.42% 100.00%
CHEMBL1801 P00747 Plasminogen 83.42% 92.44%
CHEMBL4633 P22001 Voltage-gated potassium channel subunit Kv1.3 83.36% 100.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.98% 99.18%
CHEMBL3524 P56524 Histone deacetylase 4 80.96% 92.97%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.90% 92.88%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 80.67% 88.42%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.39% 100.00%

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 73094292
LOTUS LTS0080447
wikiData Q105106886