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2,5-dimethoxy-3-[1-(2-methylbut-3-en-2-yl)indol-3-yl]-6-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-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

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Internal ID 5610de08-c6fe-4af0-9183-4c445b146a66
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones
IUPAC Name 2,5-dimethoxy-3-[1-(2-methylbut-3-en-2-yl)indol-3-yl]-6-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione
SMILES (Canonical) CC(C)(C=C)C1=C(C2=CC=CC=C2N1)C3=C(C(=O)C(=C(C3=O)OC)C4=CN(C5=CC=CC=C54)C(C)(C)C=C)OC
SMILES (Isomeric) CC(C)(C=C)C1=C(C2=CC=CC=C2N1)C3=C(C(=O)C(=C(C3=O)OC)C4=CN(C5=CC=CC=C54)C(C)(C)C=C)OC
InChI InChI=1S/C34H34N2O4/c1-9-33(3,4)32-25(21-16-11-13-17-23(21)35-32)27-29(38)30(39-7)26(28(37)31(27)40-8)22-19-36(34(5,6)10-2)24-18-14-12-15-20(22)24/h9-19,35H,1-2H2,3-8H3
InChI Key KOVVXCSCJUNDCI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H34N2O4
Molecular Weight 534.60 g/mol
Exact Mass 534.25185757 g/mol
Topological Polar Surface Area (TPSA) 73.30 Ų
XlogP 7.20
Atomic LogP (AlogP) 7.07
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2,5-dimethoxy-3-[1-(2-methylbut-3-en-2-yl)indol-3-yl]-6-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9883 98.83%
Caco-2 - 0.7260 72.60%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.6309 63.09%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8621 86.21%
OATP1B3 inhibitior + 0.9157 91.57%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9826 98.26%
P-glycoprotein inhibitior + 0.8334 83.34%
P-glycoprotein substrate - 0.5929 59.29%
CYP3A4 substrate + 0.6676 66.76%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8495 84.95%
CYP3A4 inhibition + 0.7973 79.73%
CYP2C9 inhibition + 0.6912 69.12%
CYP2C19 inhibition + 0.6358 63.58%
CYP2D6 inhibition - 0.7212 72.12%
CYP1A2 inhibition + 0.6730 67.30%
CYP2C8 inhibition + 0.6047 60.47%
CYP inhibitory promiscuity + 0.8502 85.02%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Danger 0.4637 46.37%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.8330 83.30%
Skin irritation - 0.8170 81.70%
Skin corrosion - 0.9383 93.83%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8439 84.39%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.6211 62.11%
skin sensitisation - 0.8582 85.82%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.5695 56.95%
Acute Oral Toxicity (c) III 0.5510 55.10%
Estrogen receptor binding + 0.8199 81.99%
Androgen receptor binding + 0.7166 71.66%
Thyroid receptor binding + 0.7745 77.45%
Glucocorticoid receptor binding + 0.7202 72.02%
Aromatase binding + 0.5890 58.90%
PPAR gamma + 0.7363 73.63%
Honey bee toxicity - 0.8030 80.30%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9847 98.47%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.66% 95.56%
CHEMBL2581 P07339 Cathepsin D 97.39% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 94.22% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.67% 99.23%
CHEMBL3524 P56524 Histone deacetylase 4 89.96% 92.97%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 89.76% 96.67%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.31% 96.09%
CHEMBL240 Q12809 HERG 89.30% 89.76%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.89% 94.45%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.91% 93.99%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 87.46% 80.78%
CHEMBL1951 P21397 Monoamine oxidase A 86.79% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.33% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.80% 86.33%
CHEMBL255 P29275 Adenosine A2b receptor 85.04% 98.59%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.65% 94.62%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 84.55% 85.49%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.64% 94.08%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.52% 90.08%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 83.30% 94.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.28% 93.03%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.16% 94.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.44% 91.11%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.32% 93.40%
CHEMBL2535 P11166 Glucose transporter 81.32% 98.75%
CHEMBL1781 P11387 DNA topoisomerase I 80.95% 97.00%
CHEMBL3401 O75469 Pregnane X receptor 80.59% 94.73%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 80.53% 81.14%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 80.47% 93.65%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 80.12% 96.47%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 101588100
LOTUS LTS0021366
wikiData Q105144012