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cyclo[Ala-D-N(Me)Tyr(3-Cl)-bTyr(S)-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 8e290b5d-b6b6-4918-b785-836a3731ce3e
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name (4R,7R,10S,13S,15E,17R,19S)-7-[(3-chloro-4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
SMILES (Canonical) CC1CC(OC(=O)CC(NC(=O)C(N(C(=O)C(NC(=O)C(CC(=C1)C)C)C)C)CC2=CC(=C(C=C2)O)Cl)C3=CC=C(C=C3)O)C
SMILES (Isomeric) C[C@@H]\1C[C@@H](OC(=O)C[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)C3=CC=C(C=C3)O)C
InChI InChI=1S/C34H44ClN3O7/c1-19-13-20(2)15-22(4)45-31(41)18-28(25-8-10-26(39)11-9-25)37-33(43)29(17-24-7-12-30(40)27(35)16-24)38(6)34(44)23(5)36-32(42)21(3)14-19/h7-13,16,20-23,28-29,39-40H,14-15,17-18H2,1-6H3,(H,36,42)(H,37,43)/b19-13+/t20-,21-,22-,23-,28+,29+/m0/s1
InChI Key SKPAZMSVOADYTQ-PTLFGHRPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H44ClN3O7
Molecular Weight 642.20 g/mol
Exact Mass 641.2867784 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 4.82
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)-bTyr(S)-Unk]

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9764 97.64%
Caco-2 - 0.8072 80.72%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5864 58.64%
OATP2B1 inhibitior - 0.5712 57.12%
OATP1B1 inhibitior + 0.7733 77.33%
OATP1B3 inhibitior + 0.9137 91.37%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8818 88.18%
BSEP inhibitior + 0.9863 98.63%
P-glycoprotein inhibitior + 0.8289 82.89%
P-glycoprotein substrate + 0.6993 69.93%
CYP3A4 substrate + 0.7178 71.78%
CYP2C9 substrate - 0.5981 59.81%
CYP2D6 substrate - 0.8454 84.54%
CYP3A4 inhibition - 0.5724 57.24%
CYP2C9 inhibition - 0.7416 74.16%
CYP2C19 inhibition - 0.6514 65.14%
CYP2D6 inhibition - 0.8970 89.70%
CYP1A2 inhibition - 0.8331 83.31%
CYP2C8 inhibition + 0.7486 74.86%
CYP inhibitory promiscuity - 0.7544 75.44%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.6207 62.07%
Carcinogenicity (trinary) Non-required 0.4751 47.51%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.9458 94.58%
Skin irritation - 0.7761 77.61%
Skin corrosion - 0.9317 93.17%
Ames mutagenesis + 0.5281 52.81%
Human Ether-a-go-go-Related Gene inhibition + 0.7348 73.48%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8567 85.67%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7055 70.55%
Acute Oral Toxicity (c) III 0.6003 60.03%
Estrogen receptor binding + 0.7572 75.72%
Androgen receptor binding + 0.7924 79.24%
Thyroid receptor binding + 0.5893 58.93%
Glucocorticoid receptor binding + 0.7914 79.14%
Aromatase binding + 0.5370 53.70%
PPAR gamma + 0.7619 76.19%
Honey bee toxicity - 0.7883 78.83%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.9913 99.13%

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 98.54% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.69% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.71% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.10% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.82% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.80% 95.56%
CHEMBL4208 P20618 Proteasome component C5 93.29% 90.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 91.23% 92.29%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.19% 93.40%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.86% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.67% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.21% 95.89%
CHEMBL217 P14416 Dopamine D2 receptor 89.76% 95.62%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 89.31% 85.11%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 88.49% 85.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 87.99% 90.93%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.09% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.60% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.18% 90.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.12% 97.25%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 85.95% 86.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.27% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.26% 89.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.69% 86.92%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 83.52% 96.69%
CHEMBL3401 O75469 Pregnane X receptor 82.25% 94.73%
CHEMBL3227 P41594 Metabotropic glutamate receptor 5 81.34% 96.42%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 80.66% 99.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.23% 99.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.20% 96.95%

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 102176843
LOTUS LTS0021132
wikiData Q105254966