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3-[[4-(2-Hydroxyethoxy)phenyl]methyl]-13-(2-hydroxypentyl)-4,10-dimethyl-1-oxa-4-azacyclotridecane-2,5-dione

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 0bbc51a3-0d46-48c7-a3d6-f2e70f823dd1
Taxonomy Phenylpropanoids and polyketides > Macrolide lactams
IUPAC Name 3-[[4-(2-hydroxyethoxy)phenyl]methyl]-13-(2-hydroxypentyl)-4,10-dimethyl-1-oxa-4-azacyclotridecane-2,5-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H43NO6/c1-4-7-22(30)19-24-13-10-20(2)8-5-6-9-26(31)28(3)25(27(32)34-24)18-21-11-14-23(15-12-21)33-17-16-29/h11-12,14-15,20,22,24-25,29-30H,4-10,13,16-19H2,1-3H3
InChI Key SDBGPLZSWIQIOV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H43NO6
Molecular Weight 477.60 g/mol
Exact Mass 477.30903809 g/mol
Topological Polar Surface Area (TPSA) 96.30 Ų
XlogP 4.60
Atomic LogP (AlogP) 3.88
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[[4-(2-Hydroxyethoxy)phenyl]methyl]-13-(2-hydroxypentyl)-4,10-dimethyl-1-oxa-4-azacyclotridecane-2,5-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8714 87.14%
Caco-2 - 0.5774 57.74%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.5007 50.07%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8880 88.80%
OATP1B3 inhibitior + 0.9030 90.30%
MATE1 inhibitior - 0.8812 88.12%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9670 96.70%
P-glycoprotein inhibitior + 0.7674 76.74%
P-glycoprotein substrate + 0.6562 65.62%
CYP3A4 substrate + 0.6902 69.02%
CYP2C9 substrate - 0.7891 78.91%
CYP2D6 substrate - 0.8017 80.17%
CYP3A4 inhibition + 0.9210 92.10%
CYP2C9 inhibition - 0.8489 84.89%
CYP2C19 inhibition - 0.8062 80.62%
CYP2D6 inhibition - 0.9000 90.00%
CYP1A2 inhibition - 0.9022 90.22%
CYP2C8 inhibition - 0.5584 55.84%
CYP inhibitory promiscuity - 0.8570 85.70%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5863 58.63%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9579 95.79%
Skin irritation - 0.8026 80.26%
Skin corrosion - 0.9485 94.85%
Ames mutagenesis - 0.6853 68.53%
Human Ether-a-go-go-Related Gene inhibition + 0.7425 74.25%
Micronuclear + 0.6400 64.00%
Hepatotoxicity + 0.5718 57.18%
skin sensitisation - 0.8959 89.59%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7679 76.79%
Acute Oral Toxicity (c) III 0.6519 65.19%
Estrogen receptor binding + 0.7135 71.35%
Androgen receptor binding + 0.7109 71.09%
Thyroid receptor binding - 0.5884 58.84%
Glucocorticoid receptor binding + 0.5417 54.17%
Aromatase binding - 0.6199 61.99%
PPAR gamma - 0.6500 65.00%
Honey bee toxicity - 0.8780 87.80%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.7216 72.16%

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%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.90% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.22% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.61% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.30% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.89% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.30% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.99% 94.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.32% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.16% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.83% 94.45%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 88.06% 95.34%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.01% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.10% 92.62%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.89% 92.88%
CHEMBL4330 Q9NS75 Cysteinyl leukotriene receptor 2 85.71% 98.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 85.55% 96.37%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.18% 91.11%
CHEMBL3437 Q16853 Amine oxidase, copper containing 85.15% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.55% 95.89%
CHEMBL5555 O00767 Acyl-CoA desaturase 84.43% 97.50%
CHEMBL4608 P33032 Melanocortin receptor 5 84.24% 97.00%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 83.80% 93.65%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.41% 90.71%
CHEMBL4588 P22894 Matrix metalloproteinase 8 83.33% 94.66%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.17% 93.56%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 82.32% 95.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 82.31% 92.67%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.97% 89.00%

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 77512181
LOTUS LTS0197375
wikiData Q105250550