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(4R,7R,10S,13S,15E,17R,19R)-7-[(3-bromo-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

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 fea4530c-eba2-4d48-a3e5-8269d3247f6d
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name (4R,7R,10S,13S,15E,17R,19R)-7-[(3-bromo-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)
SMILES (Isomeric)
InChI InChI=1S/C34H44BrN3O7/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 JIHNXPGNCSRXCP-TUDOZXHDSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C34H44BrN3O7
Molecular Weight 686.60 g/mol
Exact Mass 685.23626 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 4.93
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 (4R,7R,10S,13S,15E,17R,19R)-7-[(3-bromo-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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9697 96.97%
Caco-2 - 0.8233 82.33%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5270 52.70%
OATP2B1 inhibitior - 0.5719 57.19%
OATP1B1 inhibitior + 0.7877 78.77%
OATP1B3 inhibitior + 0.9151 91.51%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9068 90.68%
BSEP inhibitior + 0.9870 98.70%
P-glycoprotein inhibitior + 0.8099 80.99%
P-glycoprotein substrate + 0.7335 73.35%
CYP3A4 substrate + 0.6929 69.29%
CYP2C9 substrate - 0.7846 78.46%
CYP2D6 substrate - 0.8363 83.63%
CYP3A4 inhibition - 0.5235 52.35%
CYP2C9 inhibition - 0.7178 71.78%
CYP2C19 inhibition - 0.6809 68.09%
CYP2D6 inhibition - 0.9012 90.12%
CYP1A2 inhibition - 0.8200 82.00%
CYP2C8 inhibition + 0.7363 73.63%
CYP inhibitory promiscuity - 0.7207 72.07%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.6552 65.52%
Carcinogenicity (trinary) Non-required 0.4748 47.48%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9422 94.22%
Skin irritation - 0.7779 77.79%
Skin corrosion - 0.9317 93.17%
Ames mutagenesis + 0.5118 51.18%
Human Ether-a-go-go-Related Gene inhibition + 0.7581 75.81%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8543 85.43%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.8885 88.85%
Acute Oral Toxicity (c) III 0.5987 59.87%
Estrogen receptor binding + 0.7891 78.91%
Androgen receptor binding + 0.7945 79.45%
Thyroid receptor binding + 0.5649 56.49%
Glucocorticoid receptor binding + 0.7848 78.48%
Aromatase binding + 0.5524 55.24%
PPAR gamma + 0.7561 75.61%
Honey bee toxicity - 0.7845 78.45%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9920 99.20%

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 98.81% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.45% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.45% 97.09%
CHEMBL1951 P21397 Monoamine oxidase A 95.15% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.92% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.90% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.16% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.43% 90.08%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 92.34% 90.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.80% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.35% 89.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.99% 93.40%
CHEMBL4208 P20618 Proteasome component C5 89.54% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.07% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.89% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.28% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.09% 99.17%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 86.98% 85.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 86.88% 82.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.56% 90.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.55% 93.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.91% 99.15%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 85.67% 89.67%
CHEMBL217 P14416 Dopamine D2 receptor 85.54% 95.62%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.42% 92.88%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.28% 97.25%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.86% 85.11%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 81.28% 86.00%
CHEMBL2535 P11166 Glucose transporter 80.90% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.29% 99.23%

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 6475652
LOTUS LTS0177621
wikiData Q105129056