PlantaeDB Logo
Login Sign-up

4-Bromo-1,22-dihydroxy-7,7-dimethyl-13-(2-methylbut-3-en-2-yl)-6-oxa-12,14,20-triazahexacyclo[11.10.0.02,11.05,10.014,22.016,20]tricosa-2,4,8,10-tetraene-15,21-dione

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

Top
Internal ID bac18e53-ab96-4f4e-b995-e1bfc77ef956
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name 4-bromo-1,22-dihydroxy-7,7-dimethyl-13-(2-methylbut-3-en-2-yl)-6-oxa-12,14,20-triazahexacyclo[11.10.0.02,11.05,10.014,22.016,20]tricosa-2,4,8,10-tetraene-15,21-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H30BrN3O5/c1-6-22(2,3)26-24(33,13-25(34)21(32)29-11-7-8-17(29)20(31)30(25)26)15-12-16(27)19-14(18(15)28-26)9-10-23(4,5)35-19/h6,9-10,12,17,28,33-34H,1,7-8,11,13H2,2-5H3
InChI Key CMOVPBJSCURJDN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C26H30BrN3O5
Molecular Weight 544.40 g/mol
Exact Mass 543.13688 g/mol
Topological Polar Surface Area (TPSA) 102.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 3.08
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 4-Bromo-1,22-dihydroxy-7,7-dimethyl-13-(2-methylbut-3-en-2-yl)-6-oxa-12,14,20-triazahexacyclo[11.10.0.02,11.05,10.014,22.016,20]tricosa-2,4,8,10-tetraene-15,21-dione

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9411 94.11%
Caco-2 - 0.6843 68.43%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.5538 55.38%
OATP2B1 inhibitior - 0.7122 71.22%
OATP1B1 inhibitior + 0.8278 82.78%
OATP1B3 inhibitior + 0.9321 93.21%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9295 92.95%
P-glycoprotein inhibitior - 0.4569 45.69%
P-glycoprotein substrate + 0.6161 61.61%
CYP3A4 substrate + 0.6881 68.81%
CYP2C9 substrate - 0.5984 59.84%
CYP2D6 substrate - 0.8326 83.26%
CYP3A4 inhibition - 0.9536 95.36%
CYP2C9 inhibition - 0.6846 68.46%
CYP2C19 inhibition - 0.6384 63.84%
CYP2D6 inhibition - 0.8347 83.47%
CYP1A2 inhibition - 0.8046 80.46%
CYP2C8 inhibition + 0.5703 57.03%
CYP inhibitory promiscuity - 0.8041 80.41%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5208 52.08%
Eye corrosion - 0.9835 98.35%
Eye irritation - 0.9383 93.83%
Skin irritation - 0.7668 76.68%
Skin corrosion - 0.9219 92.19%
Ames mutagenesis - 0.6570 65.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5396 53.96%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8292 82.92%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.6336 63.36%
Acute Oral Toxicity (c) III 0.6118 61.18%
Estrogen receptor binding + 0.6858 68.58%
Androgen receptor binding + 0.7878 78.78%
Thyroid receptor binding + 0.5925 59.25%
Glucocorticoid receptor binding + 0.6530 65.30%
Aromatase binding + 0.6784 67.84%
PPAR gamma + 0.6537 65.37%
Honey bee toxicity - 0.7750 77.50%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9625 96.25%

Targets

Top

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 98.56% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.74% 91.11%
CHEMBL1902 P62942 FK506-binding protein 1A 97.72% 97.05%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 96.99% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.45% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.13% 97.25%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 94.13% 92.88%
CHEMBL240 Q12809 HERG 93.99% 89.76%
CHEMBL1951 P21397 Monoamine oxidase A 93.01% 91.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.00% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.59% 96.09%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 92.27% 91.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.58% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.54% 89.00%
CHEMBL4208 P20618 Proteasome component C5 87.99% 90.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 87.94% 89.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.46% 97.09%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.42% 93.04%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 87.28% 98.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 86.24% 90.24%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.16% 86.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.74% 82.69%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.42% 85.14%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.69% 97.14%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.66% 90.93%
CHEMBL217 P14416 Dopamine D2 receptor 83.25% 95.62%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.14% 93.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.03% 95.71%
CHEMBL1871 P10275 Androgen Receptor 82.99% 96.43%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.28% 90.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.53% 100.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.44% 82.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.69% 99.23%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.51% 90.08%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.09% 91.07%

Plants that contains it

Top
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

Top
PubChem 75254502
LOTUS LTS0114595
wikiData Q103817872