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[(2S)-3-(7-hydroxy-1H-indol-3-yl)-1-[[(E)-2-(1H-indol-2-yl)ethenyl]amino]-1-oxopropan-2-yl]-trimethylazanium

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 35deffe1-9a1a-4868-a95f-c1b4cbc55200
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Hydroxyindoles
IUPAC Name [(2S)-3-(7-hydroxy-1H-indol-3-yl)-1-[[(E)-2-(1H-indol-2-yl)ethenyl]amino]-1-oxopropan-2-yl]-trimethylazanium
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H26N4O2/c1-28(2,3)21(14-17-15-26-23-19(17)8-6-10-22(23)29)24(30)25-12-11-18-13-16-7-4-5-9-20(16)27-18/h4-13,15,21,26-27H,14H2,1-3H3,(H-,25,29,30)/p+1/b12-11+/t21-/m0/s1
InChI Key NMRYPTMIPHJQLC-VIOKTNGOSA-O
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C24H27N4O2+
Molecular Weight 403.50 g/mol
Exact Mass 403.21340112 g/mol
Topological Polar Surface Area (TPSA) 80.90 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.76
H-Bond Acceptor 2
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S)-3-(7-hydroxy-1H-indol-3-yl)-1-[[(E)-2-(1H-indol-2-yl)ethenyl]amino]-1-oxopropan-2-yl]-trimethylazanium

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5534 55.34%
Caco-2 - 0.7000 70.00%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5604 56.04%
OATP2B1 inhibitior + 0.5734 57.34%
OATP1B1 inhibitior + 0.8926 89.26%
OATP1B3 inhibitior + 0.9346 93.46%
MATE1 inhibitior - 0.8809 88.09%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9800 98.00%
P-glycoprotein inhibitior - 0.4353 43.53%
P-glycoprotein substrate - 0.5184 51.84%
CYP3A4 substrate + 0.6487 64.87%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7993 79.93%
CYP3A4 inhibition + 0.5199 51.99%
CYP2C9 inhibition - 0.6751 67.51%
CYP2C19 inhibition - 0.7014 70.14%
CYP2D6 inhibition - 0.8131 81.31%
CYP1A2 inhibition - 0.6428 64.28%
CYP2C8 inhibition + 0.7313 73.13%
CYP inhibitory promiscuity + 0.7328 73.28%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9223 92.23%
Carcinogenicity (trinary) Non-required 0.6301 63.01%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.9558 95.58%
Skin irritation - 0.7791 77.91%
Skin corrosion - 0.9215 92.15%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8387 83.87%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.8550 85.50%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.6860 68.60%
Acute Oral Toxicity (c) III 0.5611 56.11%
Estrogen receptor binding + 0.8721 87.21%
Androgen receptor binding + 0.6482 64.82%
Thyroid receptor binding + 0.5421 54.21%
Glucocorticoid receptor binding + 0.7810 78.10%
Aromatase binding + 0.5549 55.49%
PPAR gamma + 0.7126 71.26%
Honey bee toxicity - 0.8780 87.80%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.7564 75.64%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.11% 91.11%
CHEMBL2535 P11166 Glucose transporter 95.59% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.24% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.07% 98.95%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 94.07% 91.71%
CHEMBL213 P08588 Beta-1 adrenergic receptor 93.82% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.65% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.57% 99.17%
CHEMBL1937 Q92769 Histone deacetylase 2 93.46% 94.75%
CHEMBL3401 O75469 Pregnane X receptor 93.09% 94.73%
CHEMBL1829 O15379 Histone deacetylase 3 91.38% 95.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.67% 85.14%
CHEMBL1255126 O15151 Protein Mdm4 89.46% 90.20%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.84% 96.95%
CHEMBL1914 P06276 Butyrylcholinesterase 85.87% 95.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.64% 88.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.68% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.14% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.09% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.60% 89.00%
CHEMBL230 P35354 Cyclooxygenase-2 82.73% 89.63%
CHEMBL1781 P11387 DNA topoisomerase I 82.55% 97.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.07% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.80% 92.62%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.39% 99.15%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.08% 93.03%

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 163189047
LOTUS LTS0165638
wikiData Q105181942