PlantaeDB Logo
Login Sign-up

Dibromophakellstatin

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 bfec8b52-c189-4e8d-96ea-693092d65a30
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides
IUPAC Name (1R,5S)-7,8-dibromo-2,4,6,12-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-7,9-diene-3,11-dione
SMILES (Canonical) C1CC23C(NC(=O)N2)N4C(=CC(=C4Br)Br)C(=O)N3C1
SMILES (Isomeric) C1C[C@@]23[C@@H](NC(=O)N2)N4C(=CC(=C4Br)Br)C(=O)N3C1
InChI InChI=1S/C11H10Br2N4O2/c12-5-4-6-8(18)16-3-1-2-11(16)9(14-10(19)15-11)17(6)7(5)13/h4,9H,1-3H2,(H2,14,15,19)/t9-,11+/m0/s1
InChI Key QRIRJBWPCUYVPR-GXSJLCMTSA-N
Popularity 19 references in papers

Physical and Chemical Properties

Top
Molecular Formula C11H10Br2N4O2
Molecular Weight 390.03 g/mol
Exact Mass 389.91500 g/mol
Topological Polar Surface Area (TPSA) 66.40 Ų
XlogP 1.40
Atomic LogP (AlogP) 1.77
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

Top
(-)-dibromophakellstatin
(+/-)-Dibromophakellstatin
CHEMBL390234
SCHEMBL14442127
(1R,5S)-7,8-dibromo-2,4,6,12-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-7,9-diene-3,11-dione

2D Structure

Top
2D Structure of Dibromophakellstatin

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9891 98.91%
Caco-2 + 0.5659 56.59%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.7000 70.00%
Subcellular localzation Mitochondria 0.5560 55.60%
OATP2B1 inhibitior - 0.8569 85.69%
OATP1B1 inhibitior + 0.9333 93.33%
OATP1B3 inhibitior + 0.9448 94.48%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7567 75.67%
BSEP inhibitior - 0.8349 83.49%
P-glycoprotein inhibitior - 0.9289 92.89%
P-glycoprotein substrate - 0.6573 65.73%
CYP3A4 substrate + 0.5000 50.00%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8544 85.44%
CYP3A4 inhibition - 0.8936 89.36%
CYP2C9 inhibition - 0.6872 68.72%
CYP2C19 inhibition - 0.6482 64.82%
CYP2D6 inhibition - 0.8577 85.77%
CYP1A2 inhibition + 0.5734 57.34%
CYP2C8 inhibition - 0.9325 93.25%
CYP inhibitory promiscuity - 0.7449 74.49%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8622 86.22%
Carcinogenicity (trinary) Non-required 0.6814 68.14%
Eye corrosion - 0.9849 98.49%
Eye irritation - 0.9316 93.16%
Skin irritation - 0.7850 78.50%
Skin corrosion - 0.9292 92.92%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5610 56.10%
Micronuclear + 0.8700 87.00%
Hepatotoxicity + 0.6344 63.44%
skin sensitisation - 0.8665 86.65%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6869 68.69%
Acute Oral Toxicity (c) III 0.5014 50.14%
Estrogen receptor binding - 0.5796 57.96%
Androgen receptor binding + 0.5901 59.01%
Thyroid receptor binding + 0.5842 58.42%
Glucocorticoid receptor binding + 0.6782 67.82%
Aromatase binding - 0.5804 58.04%
PPAR gamma + 0.7062 70.62%
Honey bee toxicity - 0.8092 80.92%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6281 62.81%
Fish aquatic toxicity - 0.5253 52.53%

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
CHEMBL3192 Q9BY41 Histone deacetylase 8 97.98% 93.99%
CHEMBL325 Q13547 Histone deacetylase 1 97.30% 95.92%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.23% 91.11%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 96.94% 93.40%
CHEMBL1937 Q92769 Histone deacetylase 2 96.04% 94.75%
CHEMBL2581 P07339 Cathepsin D 94.30% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 93.42% 89.63%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.16% 90.08%
CHEMBL228 P31645 Serotonin transporter 92.85% 95.51%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 92.09% 90.24%
CHEMBL238 Q01959 Dopamine transporter 91.50% 95.88%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.00% 97.25%
CHEMBL3012 Q13946 Phosphodiesterase 7A 90.78% 99.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.75% 96.09%
CHEMBL3310 Q96DB2 Histone deacetylase 11 90.63% 88.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.61% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.92% 97.09%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.70% 93.04%
CHEMBL284 P27487 Dipeptidyl peptidase IV 88.59% 95.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.06% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 87.41% 83.82%
CHEMBL1829 O15379 Histone deacetylase 3 85.71% 95.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.45% 90.71%
CHEMBL4208 P20618 Proteasome component C5 85.43% 90.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.82% 96.38%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.16% 93.03%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.94% 92.94%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 82.43% 94.78%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.69% 93.00%
CHEMBL5805 Q9NR97 Toll-like receptor 8 81.47% 96.25%

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 10500579
LOTUS LTS0048689
wikiData Q105226390