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cyclo[Ala-D-N(Me)Tyr(3-Cl)-Thr-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 d4fddfaa-d2e8-43e6-a83d-e2813488267e
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,6R,9S,12S,14E,16R,18S)-6-[(3-chloro-4-hydroxyphenyl)methyl]-3-[(1R)-1-hydroxyethyl]-7,9,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone
SMILES (Canonical) CC1CC(OC(=O)C(NC(=O)C(N(C(=O)C(NC(=O)C(CC(=C1)C)C)C)C)CC2=CC(=C(C=C2)O)Cl)C(C)O)C
SMILES (Isomeric) C[C@@H]\1C[C@@H](OC(=O)[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/C)C)C)C)CC2=CC(=C(C=C2)O)Cl)[C@@H](C)O)C
InChI InChI=1S/C29H42ClN3O7/c1-15-10-16(2)12-18(4)40-29(39)25(20(6)34)32-27(37)23(14-21-8-9-24(35)22(30)13-21)33(7)28(38)19(5)31-26(36)17(3)11-15/h8-10,13,16-20,23,25,34-35H,11-12,14H2,1-7H3,(H,31,36)(H,32,37)/b15-10+/t16-,17-,18-,19-,20+,23+,25-/m0/s1
InChI Key LMGOKKFYJFGQCU-OKJNZYHKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H42ClN3O7
Molecular Weight 580.10 g/mol
Exact Mass 579.2711284 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 2.73
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of cyclo[Ala-D-N(Me)Tyr(3-Cl)-Thr-Unk]

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9394 93.94%
Caco-2 - 0.8087 80.87%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.4738 47.38%
OATP2B1 inhibitior - 0.8576 85.76%
OATP1B1 inhibitior + 0.8097 80.97%
OATP1B3 inhibitior + 0.9131 91.31%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8818 88.18%
BSEP inhibitior + 0.8139 81.39%
P-glycoprotein inhibitior + 0.6920 69.20%
P-glycoprotein substrate + 0.7255 72.55%
CYP3A4 substrate + 0.6964 69.64%
CYP2C9 substrate - 0.6043 60.43%
CYP2D6 substrate - 0.8294 82.94%
CYP3A4 inhibition + 0.5000 50.00%
CYP2C9 inhibition - 0.8319 83.19%
CYP2C19 inhibition - 0.7240 72.40%
CYP2D6 inhibition - 0.8836 88.36%
CYP1A2 inhibition - 0.8225 82.25%
CYP2C8 inhibition + 0.5650 56.50%
CYP inhibitory promiscuity - 0.9256 92.56%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7013 70.13%
Carcinogenicity (trinary) Non-required 0.5238 52.38%
Eye corrosion - 0.9855 98.55%
Eye irritation - 0.9491 94.91%
Skin irritation - 0.7704 77.04%
Skin corrosion - 0.9272 92.72%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3713 37.13%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.6462 64.62%
skin sensitisation - 0.8429 84.29%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8174 81.74%
Acute Oral Toxicity (c) III 0.6083 60.83%
Estrogen receptor binding + 0.7283 72.83%
Androgen receptor binding + 0.7083 70.83%
Thyroid receptor binding + 0.5963 59.63%
Glucocorticoid receptor binding + 0.7609 76.09%
Aromatase binding + 0.5276 52.76%
PPAR gamma + 0.7249 72.49%
Honey bee toxicity - 0.7952 79.52%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9762 97.62%

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 99.25% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.13% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.29% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.09% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.03% 85.14%
CHEMBL4208 P20618 Proteasome component C5 94.47% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.20% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.03% 99.15%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 92.22% 92.29%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 92.02% 95.34%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.75% 93.40%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.59% 97.25%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.20% 86.92%
CHEMBL4072 P07858 Cathepsin B 89.98% 93.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.91% 97.09%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 89.40% 96.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.10% 90.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.90% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.62% 90.71%
CHEMBL1949 P62937 Cyclophilin A 87.16% 98.57%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.99% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.67% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.49% 89.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 84.80% 90.24%
CHEMBL3401 O75469 Pregnane X receptor 84.55% 94.73%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 84.24% 85.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.06% 96.61%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 83.83% 96.37%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.59% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.11% 92.88%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.70% 93.03%
CHEMBL3384 Q16512 Protein kinase N1 80.15% 80.71%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.06% 85.00%

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 11527115
LOTUS LTS0180190
wikiData Q105153976