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[6-(4-bromobenzoyl)oxy-5-[(1-ethyl-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl)methyl]-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadecan-2-yl] 4-bromobenzoate

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 4fab7486-749c-4557-b6ab-85867a8d51bb
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
IUPAC Name [6-(4-bromobenzoyl)oxy-5-[(1-ethyl-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl)methyl]-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadecan-2-yl] 4-bromobenzoate
SMILES (Canonical) CCN1CCCC2C1CC(CC2CC3CCC4(C5CC6C(CC(CC6N(C5)C)C)CC4N3OC(=O)C7=CC=C(C=C7)Br)OC(=O)C8=CC=C(C=C8)Br)C
SMILES (Isomeric) CCN1CCCC2C1CC(CC2CC3CCC4(C5CC6C(CC(CC6N(C5)C)C)CC4N3OC(=O)C7=CC=C(C=C7)Br)OC(=O)C8=CC=C(C=C8)Br)C
InChI InChI=1S/C44H59Br2N3O4/c1-5-48-18-6-7-37-31(19-28(3)22-40(37)48)23-36-16-17-44(52-42(50)29-8-12-34(45)13-9-29)33-25-38-32(20-27(2)21-39(38)47(4)26-33)24-41(44)49(36)53-43(51)30-10-14-35(46)15-11-30/h8-15,27-28,31-33,36-41H,5-7,16-26H2,1-4H3
InChI Key RJCCHLYUKYVJCO-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C44H59Br2N3O4
Molecular Weight 853.80 g/mol
Exact Mass 853.28518 g/mol
Topological Polar Surface Area (TPSA) 62.30 Ų
XlogP 11.30
Atomic LogP (AlogP) 9.64
H-Bond Acceptor 7
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-(4-bromobenzoyl)oxy-5-[(1-ethyl-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl)methyl]-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadecan-2-yl] 4-bromobenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9100 91.00%
Caco-2 - 0.8077 80.77%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Lysosomes 0.5489 54.89%
OATP2B1 inhibitior - 0.5673 56.73%
OATP1B1 inhibitior + 0.8531 85.31%
OATP1B3 inhibitior + 0.9324 93.24%
MATE1 inhibitior - 0.8409 84.09%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9847 98.47%
P-glycoprotein inhibitior + 0.8321 83.21%
P-glycoprotein substrate + 0.7687 76.87%
CYP3A4 substrate + 0.6879 68.79%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.4400 44.00%
CYP3A4 inhibition + 0.5718 57.18%
CYP2C9 inhibition - 0.8411 84.11%
CYP2C19 inhibition - 0.7416 74.16%
CYP2D6 inhibition - 0.6891 68.91%
CYP1A2 inhibition - 0.8077 80.77%
CYP2C8 inhibition + 0.6623 66.23%
CYP inhibitory promiscuity - 0.8837 88.37%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7610 76.10%
Carcinogenicity (trinary) Non-required 0.5018 50.18%
Eye corrosion - 0.9835 98.35%
Eye irritation - 0.9186 91.86%
Skin irritation - 0.7847 78.47%
Skin corrosion - 0.9351 93.51%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9055 90.55%
Micronuclear + 0.6400 64.00%
Hepatotoxicity + 0.5649 56.49%
skin sensitisation - 0.8465 84.65%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.9589 95.89%
Acute Oral Toxicity (c) III 0.6465 64.65%
Estrogen receptor binding + 0.8316 83.16%
Androgen receptor binding + 0.7689 76.89%
Thyroid receptor binding - 0.5166 51.66%
Glucocorticoid receptor binding + 0.6743 67.43%
Aromatase binding + 0.5939 59.39%
PPAR gamma + 0.7493 74.93%
Honey bee toxicity - 0.7604 76.04%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9782 97.82%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.10% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.84% 97.25%
CHEMBL2581 P07339 Cathepsin D 94.06% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 93.23% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.85% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.95% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.78% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.52% 86.33%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 88.87% 90.24%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.98% 93.99%
CHEMBL4208 P20618 Proteasome component C5 86.69% 90.00%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 86.55% 91.43%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.49% 82.38%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.78% 100.00%
CHEMBL238 Q01959 Dopamine transporter 84.65% 95.88%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.91% 89.62%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.58% 93.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.35% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.78% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.57% 94.45%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.37% 93.04%
CHEMBL4330 Q9NS75 Cysteinyl leukotriene receptor 2 81.15% 98.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.90% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.36% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.26% 100.00%

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.
Huperzia lucidula

Cross-Links

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PubChem 162928362
LOTUS LTS0273387
wikiData Q105237354