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(2E,4E,6R)-N-[(2R,3S,5R,6S,7R)-7,9-dibromo-6-hydroxy-2-methoxy-8-oxo-1-oxaspiro[4.5]dec-9-en-3-yl]-4,6-dimethyldodeca-2,4-dienamide

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 4d39dfaa-5c59-42da-a5c2-1efdefc30f36
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
IUPAC Name (2E,4E,6R)-N-[(2R,3S,5R,6S,7R)-7,9-dibromo-6-hydroxy-2-methoxy-8-oxo-1-oxaspiro[4.5]dec-9-en-3-yl]-4,6-dimethyldodeca-2,4-dienamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H35Br2NO5/c1-5-6-7-8-9-15(2)12-16(3)10-11-19(28)27-18-14-24(32-23(18)31-4)13-17(25)21(29)20(26)22(24)30/h10-13,15,18,20,22-23,30H,5-9,14H2,1-4H3,(H,27,28)/b11-10+,16-12+/t15-,18+,20+,22-,23-,24+/m1/s1
InChI Key ARGVSNGVHWLCCB-NBSJDVKISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C24H35Br2NO5
Molecular Weight 577.30 g/mol
Exact Mass 577.08615 g/mol
Topological Polar Surface Area (TPSA) 84.90 Ų
XlogP 6.00
Atomic LogP (AlogP) 4.70
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2E,4E,6R)-N-[(2R,3S,5R,6S,7R)-7,9-dibromo-6-hydroxy-2-methoxy-8-oxo-1-oxaspiro[4.5]dec-9-en-3-yl]-4,6-dimethyldodeca-2,4-dienamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9712 97.12%
Caco-2 - 0.7343 73.43%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.5231 52.31%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8882 88.82%
OATP1B3 inhibitior + 0.9253 92.53%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7322 73.22%
BSEP inhibitior - 0.4542 45.42%
P-glycoprotein inhibitior + 0.5876 58.76%
P-glycoprotein substrate + 0.6199 61.99%
CYP3A4 substrate + 0.6745 67.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8704 87.04%
CYP3A4 inhibition - 0.7708 77.08%
CYP2C9 inhibition - 0.7324 73.24%
CYP2C19 inhibition - 0.7504 75.04%
CYP2D6 inhibition - 0.8850 88.50%
CYP1A2 inhibition - 0.7940 79.40%
CYP2C8 inhibition + 0.4908 49.08%
CYP inhibitory promiscuity - 0.6925 69.25%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8687 86.87%
Carcinogenicity (trinary) Non-required 0.4485 44.85%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.9663 96.63%
Skin irritation - 0.7241 72.41%
Skin corrosion - 0.9214 92.14%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8554 85.54%
Micronuclear + 0.6600 66.00%
Hepatotoxicity - 0.5498 54.98%
skin sensitisation - 0.8349 83.49%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.4906 49.06%
Acute Oral Toxicity (c) III 0.5228 52.28%
Estrogen receptor binding + 0.5384 53.84%
Androgen receptor binding + 0.5809 58.09%
Thyroid receptor binding - 0.5170 51.70%
Glucocorticoid receptor binding + 0.6259 62.59%
Aromatase binding + 0.5244 52.44%
PPAR gamma - 0.5203 52.03%
Honey bee toxicity - 0.8461 84.61%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.7167 71.67%
Fish aquatic toxicity + 0.9752 97.52%

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 98.79% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.73% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.72% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 96.55% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.79% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.74% 99.17%
CHEMBL299 P17252 Protein kinase C alpha 95.09% 98.03%
CHEMBL230 P35354 Cyclooxygenase-2 93.49% 89.63%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.38% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.04% 93.56%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.94% 91.24%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.65% 92.88%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.49% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.74% 90.08%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.74% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.70% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.22% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 86.75% 97.79%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.36% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 84.77% 91.19%
CHEMBL5255 O00206 Toll-like receptor 4 84.66% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.53% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 84.42% 94.73%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.00% 97.29%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.93% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.59% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.95% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.34% 93.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.26% 94.00%

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 46835886
LOTUS LTS0116474
wikiData Q104917311