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cyclo[N(Me)Ala-bAla-D-OGly(allyl)-Pro-Val-Val]

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 900731ae-d88f-4cfd-a2c5-9d2bc91f3feb
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3R,10S,13S,16S,19S)-10,11-dimethyl-13,16-di(propan-2-yl)-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
SMILES (Canonical) CC1C(=O)NCCC(=O)OC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1C)C(C)C)C(C)C)CC=C
SMILES (Isomeric) C[C@H]1C(=O)NCCC(=O)O[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N1C)C(C)C)C(C)C)CC=C
InChI InChI=1S/C27H43N5O7/c1-8-10-19-26(37)32-14-9-11-18(32)24(35)29-21(15(2)3)25(36)30-22(16(4)5)27(38)31(7)17(6)23(34)28-13-12-20(33)39-19/h8,15-19,21-22H,1,9-14H2,2-7H3,(H,28,34)(H,29,35)(H,30,36)/t17-,18-,19+,21-,22-/m0/s1
InChI Key ZCCBJGQFPKYSKN-GVMRPCBKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C27H43N5O7
Molecular Weight 549.70 g/mol
Exact Mass 549.31624873 g/mol
Topological Polar Surface Area (TPSA) 154.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 0.11
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of cyclo[N(Me)Ala-bAla-D-OGly(allyl)-Pro-Val-Val]

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6764 67.64%
Caco-2 - 0.8007 80.07%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.4878 48.78%
OATP2B1 inhibitior - 0.7120 71.20%
OATP1B1 inhibitior + 0.8369 83.69%
OATP1B3 inhibitior + 0.9204 92.04%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.6547 65.47%
P-glycoprotein inhibitior + 0.6625 66.25%
P-glycoprotein substrate + 0.7044 70.44%
CYP3A4 substrate + 0.6297 62.97%
CYP2C9 substrate - 0.6043 60.43%
CYP2D6 substrate - 0.8523 85.23%
CYP3A4 inhibition - 0.8390 83.90%
CYP2C9 inhibition - 0.8515 85.15%
CYP2C19 inhibition - 0.8559 85.59%
CYP2D6 inhibition - 0.9390 93.90%
CYP1A2 inhibition - 0.9009 90.09%
CYP2C8 inhibition - 0.7548 75.48%
CYP inhibitory promiscuity - 0.9828 98.28%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5278 52.78%
Eye corrosion - 0.9855 98.55%
Eye irritation - 0.9361 93.61%
Skin irritation - 0.7757 77.57%
Skin corrosion - 0.9133 91.33%
Ames mutagenesis - 0.6670 66.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5317 53.17%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.6678 66.78%
skin sensitisation - 0.8766 87.66%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.5694 56.94%
Acute Oral Toxicity (c) III 0.6250 62.50%
Estrogen receptor binding + 0.6331 63.31%
Androgen receptor binding + 0.5823 58.23%
Thyroid receptor binding + 0.5516 55.16%
Glucocorticoid receptor binding + 0.6237 62.37%
Aromatase binding + 0.5776 57.76%
PPAR gamma + 0.6738 67.38%
Honey bee toxicity - 0.8117 81.17%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity - 0.4567 45.67%

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 98.56% 98.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 98.21% 90.08%
CHEMBL333 P08253 Matrix metalloproteinase-2 97.67% 96.31%
CHEMBL4588 P22894 Matrix metalloproteinase 8 97.42% 94.66%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.23% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 94.13% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.93% 96.09%
CHEMBL1902 P62942 FK506-binding protein 1A 93.64% 97.05%
CHEMBL3524 P56524 Histone deacetylase 4 93.64% 92.97%
CHEMBL321 P14780 Matrix metalloproteinase 9 92.28% 92.12%
CHEMBL332 P03956 Matrix metalloproteinase-1 91.74% 94.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.62% 97.09%
CHEMBL228 P31645 Serotonin transporter 90.36% 95.51%
CHEMBL5203 P33316 dUTP pyrophosphatase 89.75% 99.18%
CHEMBL3310 Q96DB2 Histone deacetylase 11 89.72% 88.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 88.77% 82.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.76% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.21% 95.56%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.17% 91.03%
CHEMBL226 P30542 Adenosine A1 receptor 87.09% 95.93%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.50% 93.40%
CHEMBL217 P14416 Dopamine D2 receptor 85.87% 95.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.27% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.08% 90.71%
CHEMBL4616 Q92847 Ghrelin receptor 85.00% 92.00%
CHEMBL3837 P07711 Cathepsin L 84.75% 96.61%
CHEMBL1949 P62937 Cyclophilin A 84.72% 98.57%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.36% 96.47%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 84.17% 90.24%
CHEMBL255 P29275 Adenosine A2b receptor 84.09% 98.59%
CHEMBL2996 Q05655 Protein kinase C delta 84.03% 97.79%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.86% 93.04%
CHEMBL2189110 Q15910 Histone-lysine N-methyltransferase EZH2 83.65% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.71% 93.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.24% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.19% 100.00%
CHEMBL325 Q13547 Histone deacetylase 1 81.62% 95.92%

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 44575691
LOTUS LTS0168593
wikiData Q105370975