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Brevianamide V

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 c0084223-bac9-455c-96f2-7247c96c66dc
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
IUPAC Name (3Z,8aS)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H23N3O2/c1-4-21(2,3)18-14(13-8-5-6-9-15(13)22-18)12-16-20(26)24-11-7-10-17(24)19(25)23-16/h4-6,8-9,12,17,22H,1,7,10-11H2,2-3H3,(H,23,25)/b16-12-/t17-/m0/s1
InChI Key OLIPWSSLWWMAAT-WBILKINKSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C21H23N3O2
Molecular Weight 349.40 g/mol
Exact Mass 349.17902698 g/mol
Topological Polar Surface Area (TPSA) 65.20 Ų
XlogP 3.60
Atomic LogP (AlogP) 3.09
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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(3Z,8aS)-3-[[2-(1,1-dimethylallyl)-1H-indol-3-yl]methylene]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione

2D Structure

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2D Structure of Brevianamide V

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9758 97.58%
Caco-2 - 0.6222 62.22%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8636 86.36%
OATP2B1 inhibitior - 0.8526 85.26%
OATP1B1 inhibitior + 0.8745 87.45%
OATP1B3 inhibitior + 0.9369 93.69%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.5383 53.83%
BSEP inhibitior + 0.9371 93.71%
P-glycoprotein inhibitior + 0.6361 63.61%
P-glycoprotein substrate - 0.5439 54.39%
CYP3A4 substrate + 0.6563 65.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8691 86.91%
CYP3A4 inhibition + 0.7676 76.76%
CYP2C9 inhibition - 0.5867 58.67%
CYP2C19 inhibition - 0.6642 66.42%
CYP2D6 inhibition - 0.8382 83.82%
CYP1A2 inhibition - 0.5325 53.25%
CYP2C8 inhibition + 0.4509 45.09%
CYP inhibitory promiscuity + 0.7656 76.56%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6151 61.51%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9897 98.97%
Skin irritation - 0.7856 78.56%
Skin corrosion - 0.9291 92.91%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3839 38.39%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8592 85.92%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.4657 46.57%
Acute Oral Toxicity (c) III 0.4893 48.93%
Estrogen receptor binding + 0.8334 83.34%
Androgen receptor binding + 0.7657 76.57%
Thyroid receptor binding + 0.7462 74.62%
Glucocorticoid receptor binding + 0.7531 75.31%
Aromatase binding + 0.7330 73.30%
PPAR gamma + 0.8733 87.33%
Honey bee toxicity - 0.8408 84.08%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.9488 94.88%

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
CHEMBL2581 P07339 Cathepsin D 98.87% 98.95%
CHEMBL3524 P56524 Histone deacetylase 4 98.65% 92.97%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.45% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.94% 91.11%
CHEMBL1902 P62942 FK506-binding protein 1A 96.48% 97.05%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.20% 97.25%
CHEMBL1951 P21397 Monoamine oxidase A 96.02% 91.49%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.86% 90.08%
CHEMBL3310 Q96DB2 Histone deacetylase 11 93.78% 88.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.02% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 91.35% 93.03%
CHEMBL1937 Q92769 Histone deacetylase 2 90.59% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.50% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.76% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.63% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.77% 96.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.11% 93.40%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.77% 97.14%
CHEMBL228 P31645 Serotonin transporter 83.73% 95.51%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.56% 97.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 83.46% 97.64%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.03% 93.04%
CHEMBL217 P14416 Dopamine D2 receptor 83.02% 95.62%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.31% 99.18%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.52% 97.50%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 81.38% 90.71%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.32% 93.99%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.32% 93.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.25% 85.14%

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 71480344
LOTUS LTS0018783
wikiData Q77492754