PlantaeDB Logo
Login Sign-up

5-[2-[1,4-dimethyl-2-[3-(2-methylbut-3-en-2-yl)-1H-indol-5-yl]cyclohex-3-en-1-yl]ethenyl]-3-(2-methylbut-3-en-2-yl)-1H-indole

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 2c62095d-0c5f-4c84-ac17-2def9746c119
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
IUPAC Name 5-[2-[1,4-dimethyl-2-[3-(2-methylbut-3-en-2-yl)-1H-indol-5-yl]cyclohex-3-en-1-yl]ethenyl]-3-(2-methylbut-3-en-2-yl)-1H-indole
SMILES (Canonical) CC1=CC(C(CC1)(C)C=CC2=CC3=C(C=C2)NC=C3C(C)(C)C=C)C4=CC5=C(C=C4)NC=C5C(C)(C)C=C
SMILES (Isomeric) CC1=CC(C(CC1)(C)C=CC2=CC3=C(C=C2)NC=C3C(C)(C)C=C)C4=CC5=C(C=C4)NC=C5C(C)(C)C=C
InChI InChI=1S/C36H42N2/c1-9-34(4,5)30-22-37-32-13-11-25(20-27(30)32)16-18-36(8)17-15-24(3)19-29(36)26-12-14-33-28(21-26)31(23-38-33)35(6,7)10-2/h9-14,16,18-23,29,37-38H,1-2,15,17H2,3-8H3
InChI Key SYOHATBHOYMGBM-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C36H42N2
Molecular Weight 502.70 g/mol
Exact Mass 502.334799348 g/mol
Topological Polar Surface Area (TPSA) 31.60 Ų
XlogP 10.40
Atomic LogP (AlogP) 10.12
H-Bond Acceptor 0
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 5-[2-[1,4-dimethyl-2-[3-(2-methylbut-3-en-2-yl)-1H-indol-5-yl]cyclohex-3-en-1-yl]ethenyl]-3-(2-methylbut-3-en-2-yl)-1H-indole

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9960 99.60%
Caco-2 - 0.8362 83.62%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Nucleus 0.3949 39.49%
OATP2B1 inhibitior - 0.7141 71.41%
OATP1B1 inhibitior + 0.8875 88.75%
OATP1B3 inhibitior + 0.9218 92.18%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8916 89.16%
P-glycoprotein substrate - 0.6101 61.01%
CYP3A4 substrate + 0.6615 66.15%
CYP2C9 substrate - 0.8150 81.50%
CYP2D6 substrate - 0.7294 72.94%
CYP3A4 inhibition + 0.6870 68.70%
CYP2C9 inhibition + 0.6166 61.66%
CYP2C19 inhibition + 0.6966 69.66%
CYP2D6 inhibition - 0.7159 71.59%
CYP1A2 inhibition + 0.7641 76.41%
CYP2C8 inhibition + 0.6362 63.62%
CYP inhibitory promiscuity + 0.9647 96.47%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.5126 51.26%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.8776 87.76%
Skin irritation - 0.7214 72.14%
Skin corrosion - 0.9089 90.89%
Ames mutagenesis - 0.6728 67.28%
Human Ether-a-go-go-Related Gene inhibition + 0.9799 97.99%
Micronuclear - 0.5400 54.00%
Hepatotoxicity - 0.5010 50.10%
skin sensitisation - 0.6015 60.15%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.9124 91.24%
Acute Oral Toxicity (c) III 0.5760 57.60%
Estrogen receptor binding + 0.7682 76.82%
Androgen receptor binding + 0.7080 70.80%
Thyroid receptor binding + 0.8104 81.04%
Glucocorticoid receptor binding + 0.7647 76.47%
Aromatase binding + 0.6928 69.28%
PPAR gamma + 0.7010 70.10%
Honey bee toxicity - 0.7317 73.17%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.6800 68.00%
Fish aquatic toxicity + 0.9953 99.53%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.82% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.33% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.10% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.87% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 93.60% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.34% 97.09%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 92.89% 89.62%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.78% 92.94%
CHEMBL1937 Q92769 Histone deacetylase 2 92.67% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.79% 100.00%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 91.42% 85.49%
CHEMBL3524 P56524 Histone deacetylase 4 91.16% 92.97%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.96% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.78% 95.89%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 88.04% 91.71%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.96% 93.99%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.81% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.87% 86.33%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.16% 94.62%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 83.89% 90.71%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 83.82% 85.30%
CHEMBL284 P27487 Dipeptidyl peptidase IV 83.80% 95.69%
CHEMBL2581 P07339 Cathepsin D 83.22% 98.95%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 82.28% 80.96%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 82.21% 98.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 82.09% 96.39%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.77% 95.56%
CHEMBL1902 P62942 FK506-binding protein 1A 81.04% 97.05%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 80.97% 95.48%

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.
Isolona cauliflora

Cross-Links

Top
PubChem 72773538
LOTUS LTS0069200
wikiData Q105263701