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Nortopsentin D

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 649ca632-0913-4a2a-aceb-8e00405e579f
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indoles
IUPAC Name 3-[2-(1H-indol-3-yl)-1H-imidazol-5-yl]-1H-indole
SMILES (Canonical) C1=CC=C2C(=C1)C(=CN2)C3=CN=C(N3)C4=CNC5=CC=CC=C54
SMILES (Isomeric) C1=CC=C2C(=C1)C(=CN2)C3=CN=C(N3)C4=CNC5=CC=CC=C54
InChI InChI=1S/C19H14N4/c1-3-7-16-12(5-1)14(9-20-16)18-11-22-19(23-18)15-10-21-17-8-4-2-6-13(15)17/h1-11,20-21H,(H,22,23)
InChI Key WTHCAOFPCFIQLF-UHFFFAOYSA-N
Popularity 13 references in papers

Physical and Chemical Properties

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Molecular Formula C19H14N4
Molecular Weight 298.30 g/mol
Exact Mass 298.121846464 g/mol
Topological Polar Surface Area (TPSA) 60.30 Ų
XlogP 3.60
Atomic LogP (AlogP) 4.71
H-Bond Acceptor 1
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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CHEMBL1096257
3-[2-(1H-indol-3-yl)-1H-imidazol-5-yl]-1H-indole

2D Structure

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2D Structure of Nortopsentin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9968 99.68%
Caco-2 - 0.5901 59.01%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Nucleus 0.4759 47.59%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9457 94.57%
OATP1B3 inhibitior + 0.9471 94.71%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8801 88.01%
P-glycoprotein inhibitior - 0.6614 66.14%
P-glycoprotein substrate - 0.8603 86.03%
CYP3A4 substrate + 0.5110 51.10%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8240 82.40%
CYP3A4 inhibition + 0.5938 59.38%
CYP2C9 inhibition + 0.6922 69.22%
CYP2C19 inhibition + 0.5725 57.25%
CYP2D6 inhibition - 0.9092 90.92%
CYP1A2 inhibition + 0.8683 86.83%
CYP2C8 inhibition + 0.5506 55.06%
CYP inhibitory promiscuity + 0.8259 82.59%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6325 63.25%
Eye corrosion - 0.9789 97.89%
Eye irritation + 0.8437 84.37%
Skin irritation - 0.6469 64.69%
Skin corrosion - 0.9281 92.81%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3602 36.02%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.5698 56.98%
skin sensitisation - 0.9493 94.93%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity - 0.8500 85.00%
Nephrotoxicity - 0.6435 64.35%
Acute Oral Toxicity (c) III 0.6963 69.63%
Estrogen receptor binding + 0.9781 97.81%
Androgen receptor binding + 0.7790 77.90%
Thyroid receptor binding + 0.8690 86.90%
Glucocorticoid receptor binding + 0.8411 84.11%
Aromatase binding + 0.9527 95.27%
PPAR gamma + 0.7641 76.41%
Honey bee toxicity - 0.8510 85.10%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.7500 75.00%
Fish aquatic toxicity - 0.3917 39.17%

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
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 95.68% 94.62%
CHEMBL1951 P21397 Monoamine oxidase A 92.16% 91.49%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 91.87% 89.44%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 91.71% 85.49%
CHEMBL3310 Q96DB2 Histone deacetylase 11 91.65% 88.56%
CHEMBL1937 Q92769 Histone deacetylase 2 91.46% 94.75%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 91.41% 92.67%
CHEMBL2535 P11166 Glucose transporter 91.41% 98.75%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 91.23% 93.24%
CHEMBL255 P29275 Adenosine A2b receptor 89.72% 98.59%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 88.27% 81.14%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 87.32% 96.47%
CHEMBL213 P08588 Beta-1 adrenergic receptor 87.23% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.23% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.15% 94.00%
CHEMBL5443 O00311 Cell division cycle 7-related protein kinase 86.03% 96.11%
CHEMBL2094121 P14867 GABA-A receptor; alpha-1/beta-3/gamma-2 85.54% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.48% 95.56%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.46% 94.08%
CHEMBL3902 P09211 Glutathione S-transferase Pi 83.90% 93.81%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.21% 89.67%
CHEMBL1781 P11387 DNA topoisomerase I 83.07% 97.00%
CHEMBL3524 P56524 Histone deacetylase 4 82.91% 92.97%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.35% 96.67%
CHEMBL4302 P08183 P-glycoprotein 1 82.20% 92.98%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 81.59% 90.71%
CHEMBL5543 Q9Y463 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 81.51% 94.70%
CHEMBL1829 O15379 Histone deacetylase 3 81.23% 95.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.23% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.99% 93.99%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.79% 96.39%

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 9882728
LOTUS LTS0269375
wikiData Q105312541