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3-[[4-(2-Hydroxyethoxy)phenyl]methyl]-4,10-dimethyl-13-pentyl-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 f9d5d6d8-9b62-4d1b-8c7c-4530c1265e87
Taxonomy Phenylpropanoids and polyketides > Macrolide lactams
IUPAC Name 3-[[4-(2-hydroxyethoxy)phenyl]methyl]-4,10-dimethyl-13-pentyl-1-oxa-4-azacyclotridecane-2,5-dione
SMILES (Canonical) CCCCCC1CCC(CCCCC(=O)N(C(C(=O)O1)CC2=CC=C(C=C2)OCCO)C)C
SMILES (Isomeric) CCCCCC1CCC(CCCCC(=O)N(C(C(=O)O1)CC2=CC=C(C=C2)OCCO)C)C
InChI InChI=1S/C27H43NO5/c1-4-5-6-10-24-15-12-21(2)9-7-8-11-26(30)28(3)25(27(31)33-24)20-22-13-16-23(17-14-22)32-19-18-29/h13-14,16-17,21,24-25,29H,4-12,15,18-20H2,1-3H3
InChI Key PCRJJAXIHTZHNU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H43NO5
Molecular Weight 461.60 g/mol
Exact Mass 461.31412347 g/mol
Topological Polar Surface Area (TPSA) 76.10 Ų
XlogP 6.00
Atomic LogP (AlogP) 4.91
H-Bond Acceptor 5
H-Bond Donor 1
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]-4,10-dimethyl-13-pentyl-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 + 0.9340 93.40%
Caco-2 + 0.5165 51.65%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.4732 47.32%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8540 85.40%
OATP1B3 inhibitior + 0.9159 91.59%
MATE1 inhibitior - 0.8812 88.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9809 98.09%
P-glycoprotein inhibitior + 0.7694 76.94%
P-glycoprotein substrate + 0.6347 63.47%
CYP3A4 substrate + 0.6907 69.07%
CYP2C9 substrate - 0.7846 78.46%
CYP2D6 substrate - 0.8151 81.51%
CYP3A4 inhibition + 0.8729 87.29%
CYP2C9 inhibition - 0.7708 77.08%
CYP2C19 inhibition - 0.5489 54.89%
CYP2D6 inhibition - 0.9230 92.30%
CYP1A2 inhibition - 0.8739 87.39%
CYP2C8 inhibition + 0.6306 63.06%
CYP inhibitory promiscuity - 0.8566 85.66%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6119 61.19%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9379 93.79%
Skin irritation - 0.8041 80.41%
Skin corrosion - 0.9487 94.87%
Ames mutagenesis - 0.6385 63.85%
Human Ether-a-go-go-Related Gene inhibition + 0.7246 72.46%
Micronuclear + 0.5600 56.00%
Hepatotoxicity + 0.5468 54.68%
skin sensitisation - 0.8748 87.48%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.6947 69.47%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7040 70.40%
Acute Oral Toxicity (c) III 0.6722 67.22%
Estrogen receptor binding + 0.6532 65.32%
Androgen receptor binding + 0.8041 80.41%
Thyroid receptor binding - 0.6068 60.68%
Glucocorticoid receptor binding - 0.4834 48.34%
Aromatase binding - 0.6379 63.79%
PPAR gamma - 0.6836 68.36%
Honey bee toxicity - 0.9249 92.49%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5297 52.97%
Fish aquatic toxicity + 0.6506 65.06%

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 98.99% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.30% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.26% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.09% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.37% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.87% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.95% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 91.82% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.55% 90.08%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 89.90% 90.24%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.56% 94.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.61% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.84% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.47% 94.45%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 86.18% 96.37%
CHEMBL4330 Q9NS75 Cysteinyl leukotriene receptor 2 85.77% 98.00%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 85.47% 93.65%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 84.81% 80.33%
CHEMBL4608 P33032 Melanocortin receptor 5 84.16% 97.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.88% 92.62%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.87% 92.88%
CHEMBL5555 O00767 Acyl-CoA desaturase 82.37% 97.50%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 82.21% 97.64%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 81.91% 92.67%
CHEMBL3820 P35557 Hexokinase type IV 81.10% 91.96%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.26% 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.
Heteropolygonatum alte-lobatum

Cross-Links

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PubChem 9912156
LOTUS LTS0111557
wikiData Q105220717