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cyclo[N(Me)Ala-bAla(2-Me,3-Et)-DL-OxiIle-Gly-N(Me)Leu-Gly-N(Me)Val-N(Me)Phe-Ala-Unk]

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 de3b2978-8f53-4183-b43e-49a460e6582a
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (8S,14S,17S,20S,25S)-17-benzyl-2-butan-2-yl-28-ethyl-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropyl)-14-propan-2-yl-1-oxa-4,7,10,13,16,19,24,27-octazacyclotriacontane-3,6,9,12,15,18,21,23,26,30-decone
SMILES (Canonical) CCC1C(C(=O)OC(C(=O)NCC(=O)N(C(C(=O)NCC(=O)N(C(C(=O)N(C(C(=O)NC(C(=O)C(C(=O)N(C(C(=O)N1)C)C)(C)C)C)CC2=CC=CC=C2)C)C(C)C)C)CC(C)C)C)C(C)CC)C
SMILES (Isomeric) CCC1C(C(=O)OC(C(=O)NCC(=O)N([C@H](C(=O)NCC(=O)N([C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)C(C(=O)N([C@H](C(=O)N1)C)C)(C)C)C)CC2=CC=CC=C2)C)C(C)C)C)CC(C)C)C)C(C)CC)C
InChI InChI=1S/C50H80N8O11/c1-17-30(7)41-46(65)52-26-38(59)56(14)36(24-28(3)4)44(63)51-27-39(60)58(16)40(29(5)6)47(66)57(15)37(25-34-22-20-19-21-23-34)45(64)53-32(9)42(61)50(11,12)49(68)55(13)33(10)43(62)54-35(18-2)31(8)48(67)69-41/h19-23,28-33,35-37,40-41H,17-18,24-27H2,1-16H3,(H,51,63)(H,52,65)(H,53,64)(H,54,62)/t30?,31?,32-,33-,35?,36-,37-,40-,41?/m0/s1
InChI Key MLDFWFKDAWCBSV-RHXOOYMASA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C50H80N8O11
Molecular Weight 969.20 g/mol
Exact Mass 968.59465540 g/mol
Topological Polar Surface Area (TPSA) 241.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 2.09
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of cyclo[N(Me)Ala-bAla(2-Me,3-Et)-DL-OxiIle-Gly-N(Me)Leu-Gly-N(Me)Val-N(Me)Phe-Ala-Unk]

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8197 81.97%
Caco-2 - 0.8580 85.80%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Lysosomes 0.7655 76.55%
OATP2B1 inhibitior - 0.5740 57.40%
OATP1B1 inhibitior + 0.8074 80.74%
OATP1B3 inhibitior + 0.9124 91.24%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9299 92.99%
P-glycoprotein inhibitior + 0.7573 75.73%
P-glycoprotein substrate + 0.8788 87.88%
CYP3A4 substrate + 0.7224 72.24%
CYP2C9 substrate - 0.7979 79.79%
CYP2D6 substrate - 0.8482 84.82%
CYP3A4 inhibition - 0.7477 74.77%
CYP2C9 inhibition - 0.8633 86.33%
CYP2C19 inhibition - 0.7809 78.09%
CYP2D6 inhibition - 0.9044 90.44%
CYP1A2 inhibition - 0.9046 90.46%
CYP2C8 inhibition + 0.6992 69.92%
CYP inhibitory promiscuity - 0.9569 95.69%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7700 77.00%
Carcinogenicity (trinary) Non-required 0.5830 58.30%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9042 90.42%
Skin irritation - 0.7742 77.42%
Skin corrosion - 0.9268 92.68%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6728 67.28%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.8644 86.44%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8302 83.02%
Acute Oral Toxicity (c) III 0.6409 64.09%
Estrogen receptor binding + 0.8229 82.29%
Androgen receptor binding + 0.7587 75.87%
Thyroid receptor binding + 0.6364 63.64%
Glucocorticoid receptor binding + 0.7237 72.37%
Aromatase binding + 0.6205 62.05%
PPAR gamma + 0.7914 79.14%
Honey bee toxicity - 0.7268 72.68%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity - 0.4081 40.81%

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 99.34% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.18% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 98.29% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.16% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.20% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.16% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.61% 93.00%
CHEMBL255 P29275 Adenosine A2b receptor 90.12% 98.59%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.07% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.90% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.82% 86.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.42% 96.47%
CHEMBL1949 P62937 Cyclophilin A 85.93% 98.57%
CHEMBL4208 P20618 Proteasome component C5 85.81% 90.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.48% 91.11%
CHEMBL4588 P22894 Matrix metalloproteinase 8 84.07% 94.66%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.33% 90.24%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.61% 85.11%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.25% 97.14%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.23% 97.33%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.50% 97.64%
CHEMBL4616 Q92847 Ghrelin receptor 80.61% 92.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.10% 89.67%

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 3086602
LOTUS LTS0012532
wikiData Q105166536