PlantaeDB Logo
Login Sign-up

(3S)-3-[[2-(2-methylbut-3-en-2-yl)-5,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-6-methylidenepiperazine-2,5-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 365c0e1d-aa2e-46b7-b862-625d50f7b426
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
IUPAC Name (3S)-3-[[2-(2-methylbut-3-en-2-yl)-5,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-6-methylidenepiperazine-2,5-dione
SMILES (Canonical) CC(=CCC1=CC(=C2C(=C1)C(=C(N2)C(C)(C)C=C)CC3C(=O)NC(=C)C(=O)N3)CC=C(C)C)C
SMILES (Isomeric) CC(=CCC1=CC(=C2C(=C1)C(=C(N2)C(C)(C)C=C)C[C@H]3C(=O)NC(=C)C(=O)N3)CC=C(C)C)C
InChI InChI=1S/C29H37N3O2/c1-9-29(7,8)26-23(16-24-28(34)30-19(6)27(33)31-24)22-15-20(12-10-17(2)3)14-21(25(22)32-26)13-11-18(4)5/h9-11,14-15,24,32H,1,6,12-13,16H2,2-5,7-8H3,(H,30,34)(H,31,33)/t24-/m0/s1
InChI Key WJXLEDRXFLAJJG-DEOSSOPVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C29H37N3O2
Molecular Weight 459.60 g/mol
Exact Mass 459.28857743 g/mol
Topological Polar Surface Area (TPSA) 74.00 Ų
XlogP 7.30
Atomic LogP (AlogP) 5.32
H-Bond Acceptor 2
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (3S)-3-[[2-(2-methylbut-3-en-2-yl)-5,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-6-methylidenepiperazine-2,5-dione

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9908 99.08%
Caco-2 - 0.8123 81.23%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.6357 63.57%
OATP2B1 inhibitior - 0.8587 85.87%
OATP1B1 inhibitior + 0.8522 85.22%
OATP1B3 inhibitior + 0.9263 92.63%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7399 73.99%
BSEP inhibitior + 0.9711 97.11%
P-glycoprotein inhibitior + 0.7643 76.43%
P-glycoprotein substrate + 0.6164 61.64%
CYP3A4 substrate + 0.6470 64.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8590 85.90%
CYP3A4 inhibition - 0.5624 56.24%
CYP2C9 inhibition + 0.5346 53.46%
CYP2C19 inhibition + 0.5566 55.66%
CYP2D6 inhibition - 0.7979 79.79%
CYP1A2 inhibition - 0.6025 60.25%
CYP2C8 inhibition + 0.4743 47.43%
CYP inhibitory promiscuity + 0.8680 86.80%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5810 58.10%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9498 94.98%
Skin irritation - 0.7765 77.65%
Skin corrosion - 0.9221 92.21%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7212 72.12%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8247 82.47%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6961 69.61%
Acute Oral Toxicity (c) III 0.5031 50.31%
Estrogen receptor binding + 0.7010 70.10%
Androgen receptor binding + 0.6063 60.63%
Thyroid receptor binding + 0.7018 70.18%
Glucocorticoid receptor binding + 0.6669 66.69%
Aromatase binding + 0.5968 59.68%
PPAR gamma + 0.8302 83.02%
Honey bee toxicity - 0.7710 77.10%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9755 97.55%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.97% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 98.33% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.31% 94.45%
CHEMBL2581 P07339 Cathepsin D 97.98% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.34% 97.25%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 94.54% 89.34%
CHEMBL255 P29275 Adenosine A2b receptor 93.79% 98.59%
CHEMBL1937 Q92769 Histone deacetylase 2 92.27% 94.75%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 91.67% 92.88%
CHEMBL3401 O75469 Pregnane X receptor 90.51% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.89% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.85% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.98% 85.14%
CHEMBL1902 P62942 FK506-binding protein 1A 87.06% 97.05%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.96% 86.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.71% 93.03%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.63% 96.90%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.33% 90.08%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.25% 88.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.42% 97.29%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.42% 93.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.23% 93.40%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.36% 97.28%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.02% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.00% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.80% 95.50%

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 102051571
LOTUS LTS0152530
wikiData Q105307117