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Bromoroquefortine D

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 4aa76b9b-e5d5-438c-aa4d-cd8dc6f07e00
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name (7S,9R)-12-bromo-4-(1H-imidazol-5-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H24BrN5O2/c1-4-21(2,3)22-9-17-18(29)26-16(8-13-10-24-11-25-13)19(30)28(17)20(22)27-15-6-5-12(23)7-14(15)22/h4-7,10-11,16-17,20,27H,1,8-9H2,2-3H3,(H,24,25)(H,26,29)/t16?,17-,20?,22+/m0/s1
InChI Key GXPQEDBRIAXLLL-WONBWXIOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H24BrN5O2
Molecular Weight 470.40 g/mol
Exact Mass 469.11134 g/mol
Topological Polar Surface Area (TPSA) 90.10 Ų
XlogP 3.60
Atomic LogP (AlogP) 2.72
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Bromoroquefortine D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9911 99.11%
Caco-2 - 0.7641 76.41%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Lysosomes 0.5001 50.01%
OATP2B1 inhibitior - 0.8567 85.67%
OATP1B1 inhibitior + 0.8694 86.94%
OATP1B3 inhibitior + 0.9391 93.91%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6964 69.64%
BSEP inhibitior + 0.8295 82.95%
P-glycoprotein inhibitior - 0.4890 48.90%
P-glycoprotein substrate + 0.6064 60.64%
CYP3A4 substrate + 0.6784 67.84%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.8715 87.15%
CYP3A4 inhibition + 0.8308 83.08%
CYP2C9 inhibition - 0.5197 51.97%
CYP2C19 inhibition - 0.5376 53.76%
CYP2D6 inhibition - 0.8153 81.53%
CYP1A2 inhibition - 0.5076 50.76%
CYP2C8 inhibition + 0.6497 64.97%
CYP inhibitory promiscuity + 0.9323 93.23%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5282 52.82%
Eye corrosion - 0.9847 98.47%
Eye irritation - 0.9867 98.67%
Skin irritation - 0.7914 79.14%
Skin corrosion - 0.9265 92.65%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8438 84.38%
Micronuclear + 0.8700 87.00%
Hepatotoxicity + 0.5879 58.79%
skin sensitisation - 0.8521 85.21%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.6532 65.32%
Acute Oral Toxicity (c) III 0.5047 50.47%
Estrogen receptor binding + 0.6462 64.62%
Androgen receptor binding + 0.7344 73.44%
Thyroid receptor binding + 0.6107 61.07%
Glucocorticoid receptor binding + 0.6036 60.36%
Aromatase binding - 0.5916 59.16%
PPAR gamma + 0.6433 64.33%
Honey bee toxicity - 0.7459 74.59%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9670 96.70%

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
CHEMBL5697 Q9GZT9 Egl nine homolog 1 98.58% 93.40%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.68% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 97.65% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.05% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.69% 98.95%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 91.78% 93.03%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 91.30% 91.24%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.18% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.96% 95.56%
CHEMBL1902 P62942 FK506-binding protein 1A 89.67% 97.05%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.17% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.75% 95.89%
CHEMBL3038469 P24941 CDK2/Cyclin A 88.40% 91.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.24% 86.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.90% 90.08%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.67% 93.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.44% 92.88%
CHEMBL202 P00374 Dihydrofolate reductase 86.27% 89.92%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.92% 96.90%
CHEMBL3524 P56524 Histone deacetylase 4 85.78% 92.97%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.67% 88.56%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.09% 91.03%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 84.49% 96.39%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.85% 97.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 83.63% 97.64%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.17% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.98% 94.00%
CHEMBL217 P14416 Dopamine D2 receptor 82.85% 95.62%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.78% 90.24%
CHEMBL1951 P21397 Monoamine oxidase A 82.68% 91.49%
CHEMBL255 P29275 Adenosine A2b receptor 82.26% 98.59%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 82.16% 85.49%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 81.32% 94.78%

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 139586130
LOTUS LTS0156591
wikiData Q77499545