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2,5-dimethoxy-3-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]-6-[2-(2-methylbut-3-en-2-yl)-7-(3-methylbut-2-enyl)-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 fb5b13c7-3e68-4354-bcfb-f33b8757385e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones
IUPAC Name 2,5-dimethoxy-3-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]-6-[2-(2-methylbut-3-en-2-yl)-7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H42N2O4/c1-10-39(6,7)38-29(27-16-12-14-25(33(27)41-38)20-18-23(4)5)31-35(43)36(44-8)30(34(42)37(31)45-9)28-21-40-32-24(19-17-22(2)3)13-11-15-26(28)32/h10-18,21,40-41H,1,19-20H2,2-9H3
InChI Key AVRAJKJSCBAZEZ-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C39H42N2O4
Molecular Weight 602.80 g/mol
Exact Mass 602.31445783 g/mol
Topological Polar Surface Area (TPSA) 84.20 Ų
XlogP 9.80
Atomic LogP (AlogP) 8.70
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2,5-dimethoxy-3-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]-6-[2-(2-methylbut-3-en-2-yl)-7-(3-methylbut-2-enyl)-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 + 0.9970 99.70%
Caco-2 - 0.7982 79.82%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.5903 59.03%
OATP2B1 inhibitior - 0.8536 85.36%
OATP1B1 inhibitior + 0.8926 89.26%
OATP1B3 inhibitior + 0.8845 88.45%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9929 99.29%
P-glycoprotein inhibitior + 0.8914 89.14%
P-glycoprotein substrate + 0.5272 52.72%
CYP3A4 substrate + 0.6635 66.35%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8083 80.83%
CYP3A4 inhibition + 0.6464 64.64%
CYP2C9 inhibition + 0.8015 80.15%
CYP2C19 inhibition + 0.8580 85.80%
CYP2D6 inhibition + 0.7023 70.23%
CYP1A2 inhibition + 0.8267 82.67%
CYP2C8 inhibition + 0.5691 56.91%
CYP inhibitory promiscuity + 0.9223 92.23%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5261 52.61%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.8813 88.13%
Skin irritation - 0.8054 80.54%
Skin corrosion - 0.9319 93.19%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8129 81.29%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8172 81.72%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.7799 77.99%
Acute Oral Toxicity (c) III 0.5503 55.03%
Estrogen receptor binding + 0.8309 83.09%
Androgen receptor binding + 0.7147 71.47%
Thyroid receptor binding + 0.7152 71.52%
Glucocorticoid receptor binding + 0.7768 77.68%
Aromatase binding + 0.6389 63.89%
PPAR gamma + 0.7396 73.96%
Honey bee toxicity - 0.6618 66.18%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9900 99.00%

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 98.73% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.70% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.52% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 95.38% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.55% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 91.15% 93.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.92% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.63% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.41% 86.33%
CHEMBL255 P29275 Adenosine A2b receptor 87.71% 98.59%
CHEMBL2535 P11166 Glucose transporter 87.18% 98.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.12% 97.25%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.50% 97.28%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.95% 92.88%
CHEMBL213 P08588 Beta-1 adrenergic receptor 82.11% 95.56%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.99% 96.67%
CHEMBL1937 Q92769 Histone deacetylase 2 81.40% 94.75%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.33% 93.99%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.22% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.71% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.70% 92.62%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 80.11% 81.14%

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 101587906
LOTUS LTS0194499
wikiData Q104919752