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Scopularide G

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 2cce7ae7-4c12-4ae9-9572-391c7b594eec
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,6S,9R,12S,19S)-6-ethyl-19-[(2S,4S)-4-methyldecan-2-yl]-9-(2-methylpropyl)-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
SMILES (Canonical) CCCCCCC(C)CC(C)C1CC(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)C(C)C)CC)CC(C)C)C(C)C
SMILES (Isomeric) CCCCCC[C@H](C)C[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)C(C)C)CC)CC(C)C)C(C)C
InChI InChI=1S/C36H65N5O7/c1-11-13-14-15-16-24(9)18-25(10)28-19-29(42)37-20-30(43)40-31(22(5)6)35(46)39-27(17-21(3)4)34(45)38-26(12-2)33(44)41-32(23(7)8)36(47)48-28/h21-28,31-32H,11-20H2,1-10H3,(H,37,42)(H,38,45)(H,39,46)(H,40,43)(H,41,44)/t24-,25-,26-,27+,28-,31-,32-/m0/s1
InChI Key MFAMPZDMMVTXQD-CKQAOITASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H65N5O7
Molecular Weight 679.90 g/mol
Exact Mass 679.48839943 g/mol
Topological Polar Surface Area (TPSA) 172.00 Ų
XlogP 7.20
Atomic LogP (AlogP) 3.76
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Scopularide G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8974 89.74%
Caco-2 - 0.8326 83.26%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6406 64.06%
OATP2B1 inhibitior - 0.5746 57.46%
OATP1B1 inhibitior + 0.8670 86.70%
OATP1B3 inhibitior + 0.8961 89.61%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7237 72.37%
P-glycoprotein inhibitior + 0.7338 73.38%
P-glycoprotein substrate + 0.8861 88.61%
CYP3A4 substrate + 0.6428 64.28%
CYP2C9 substrate - 0.5963 59.63%
CYP2D6 substrate - 0.8701 87.01%
CYP3A4 inhibition - 0.8524 85.24%
CYP2C9 inhibition - 0.9431 94.31%
CYP2C19 inhibition - 0.9217 92.17%
CYP2D6 inhibition - 0.9250 92.50%
CYP1A2 inhibition - 0.9246 92.46%
CYP2C8 inhibition - 0.5608 56.08%
CYP inhibitory promiscuity - 0.9924 99.24%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6354 63.54%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.9051 90.51%
Skin irritation - 0.8066 80.66%
Skin corrosion - 0.9395 93.95%
Ames mutagenesis - 0.8437 84.37%
Human Ether-a-go-go-Related Gene inhibition - 0.5417 54.17%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.5677 56.77%
skin sensitisation - 0.8724 87.24%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.7350 73.50%
Acute Oral Toxicity (c) III 0.6845 68.45%
Estrogen receptor binding + 0.7520 75.20%
Androgen receptor binding + 0.6292 62.92%
Thyroid receptor binding + 0.5446 54.46%
Glucocorticoid receptor binding + 0.7089 70.89%
Aromatase binding + 0.7060 70.60%
PPAR gamma + 0.6167 61.67%
Honey bee toxicity - 0.8296 82.96%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6734 67.34%
Fish aquatic toxicity - 0.3832 38.32%

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 98.95% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.75% 97.25%
CHEMBL230 P35354 Cyclooxygenase-2 98.67% 89.63%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.96% 90.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.56% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.41% 96.09%
CHEMBL255 P29275 Adenosine A2b receptor 94.00% 98.59%
CHEMBL2996 Q05655 Protein kinase C delta 93.97% 97.79%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.58% 93.56%
CHEMBL4588 P22894 Matrix metalloproteinase 8 92.96% 94.66%
CHEMBL3524 P56524 Histone deacetylase 4 92.52% 92.97%
CHEMBL299 P17252 Protein kinase C alpha 92.38% 98.03%
CHEMBL3192 Q9BY41 Histone deacetylase 8 92.22% 93.99%
CHEMBL1937 Q92769 Histone deacetylase 2 91.99% 94.75%
CHEMBL226 P30542 Adenosine A1 receptor 91.89% 95.93%
CHEMBL1949 P62937 Cyclophilin A 91.28% 98.57%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.27% 97.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.63% 97.29%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.25% 96.61%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 89.19% 91.81%
CHEMBL3310 Q96DB2 Histone deacetylase 11 89.02% 88.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.94% 92.88%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.92% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.13% 99.17%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.06% 89.34%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 86.27% 94.55%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 86.24% 90.24%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.16% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.07% 96.90%
CHEMBL236 P41143 Delta opioid receptor 85.88% 99.35%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.07% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 84.96% 94.73%
CHEMBL220 P22303 Acetylcholinesterase 84.37% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.33% 95.50%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.53% 91.71%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 83.33% 97.64%
CHEMBL1907 P15144 Aminopeptidase N 83.28% 93.31%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.95% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.61% 89.00%
CHEMBL321 P14780 Matrix metalloproteinase 9 82.49% 92.12%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.42% 94.45%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 81.43% 83.10%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.08% 99.23%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 80.71% 97.23%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.40% 89.67%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.31% 90.93%
CHEMBL5255 O00206 Toll-like receptor 4 80.05% 92.50%

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 146683041
LOTUS LTS0235178
wikiData Q105162520