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Bromoroquefortine C

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 6ddbc7fd-db0e-4863-914d-712f6d8f9c89
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name (4E,7S,9R)-12-bromo-4-(1H-imidazol-5-ylmethylidene)-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) CC(C)(C=C)C12CC3C(=O)NC(=CC4=CN=CN4)C(=O)N3C1NC5=C2C=C(C=C5)Br
SMILES (Isomeric) CC(C)(C=C)[C@@]12C[C@H]3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3C1NC5=C2C=C(C=C5)Br
InChI InChI=1S/C22H22BrN5O2/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/h4-8,10-11,17,20,27H,1,9H2,2-3H3,(H,24,25)(H,26,29)/b16-8+/t17-,20?,22+/m0/s1
InChI Key LPLFVWKHFVLGEC-DTRKPXCKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H22BrN5O2
Molecular Weight 468.30 g/mol
Exact Mass 467.09569 g/mol
Topological Polar Surface Area (TPSA) 90.10 Ų
XlogP 3.70
Atomic LogP (AlogP) 3.15
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Bromoroquefortine C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9915 99.15%
Caco-2 - 0.7404 74.04%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.5003 50.03%
OATP2B1 inhibitior - 0.7095 70.95%
OATP1B1 inhibitior + 0.8747 87.47%
OATP1B3 inhibitior + 0.9385 93.85%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7464 74.64%
BSEP inhibitior + 0.8991 89.91%
P-glycoprotein inhibitior - 0.4852 48.52%
P-glycoprotein substrate + 0.5383 53.83%
CYP3A4 substrate + 0.6780 67.80%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8849 88.49%
CYP3A4 inhibition + 0.7378 73.78%
CYP2C9 inhibition + 0.5000 50.00%
CYP2C19 inhibition - 0.5228 52.28%
CYP2D6 inhibition - 0.8536 85.36%
CYP1A2 inhibition + 0.5621 56.21%
CYP2C8 inhibition + 0.6461 64.61%
CYP inhibitory promiscuity + 0.8985 89.85%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5438 54.38%
Eye corrosion - 0.9823 98.23%
Eye irritation - 0.9870 98.70%
Skin irritation - 0.7859 78.59%
Skin corrosion - 0.9240 92.40%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8310 83.10%
Micronuclear + 0.8700 87.00%
Hepatotoxicity + 0.6181 61.81%
skin sensitisation - 0.8533 85.33%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.6417 64.17%
Acute Oral Toxicity (c) III 0.4820 48.20%
Estrogen receptor binding + 0.6561 65.61%
Androgen receptor binding + 0.7969 79.69%
Thyroid receptor binding + 0.7092 70.92%
Glucocorticoid receptor binding + 0.6274 62.74%
Aromatase binding - 0.5419 54.19%
PPAR gamma + 0.7407 74.07%
Honey bee toxicity - 0.7016 70.16%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9806 98.06%

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
CHEMBL5697 Q9GZT9 Egl nine homolog 1 98.89% 93.40%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.65% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.54% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.35% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 93.82% 94.75%
CHEMBL1951 P21397 Monoamine oxidase A 93.71% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.47% 95.56%
CHEMBL3038469 P24941 CDK2/Cyclin A 92.46% 91.38%
CHEMBL2581 P07339 Cathepsin D 92.06% 98.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 92.02% 91.24%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.68% 92.88%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.92% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.37% 95.89%
CHEMBL1902 P62942 FK506-binding protein 1A 88.21% 97.05%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.63% 91.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.10% 99.23%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 85.75% 96.39%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.47% 94.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.46% 100.00%
CHEMBL202 P00374 Dihydrofolate reductase 85.28% 89.92%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 85.05% 94.78%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.75% 89.34%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 84.24% 93.65%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.77% 88.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.68% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.07% 93.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.93% 90.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.18% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.95% 97.09%
CHEMBL217 P14416 Dopamine D2 receptor 80.89% 95.62%

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 139583999
LOTUS LTS0160733
wikiData Q75070366