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Nitramarine

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 89951c97-f315-433d-9fda-3c5dce9db0aa
Taxonomy Alkaloids and derivatives > Harmala alkaloids
IUPAC Name 1-isoquinolin-3-yl-9H-pyrido[3,4-b]indole
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H13N3/c1-2-6-14-12-22-18(11-13(14)5-1)20-19-16(9-10-21-20)15-7-3-4-8-17(15)23-19/h1-12,23H
InChI Key XCVKCPXFKRDYKB-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C20H13N3
Molecular Weight 295.30 g/mol
Exact Mass 295.110947427 g/mol
Topological Polar Surface Area (TPSA) 41.60 Ų
XlogP 4.20
Atomic LogP (AlogP) 4.93
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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95360-17-1
1-(2-Quinolyl)-9H-pyrido(3,4-b)indole
1-isoquinolin-3-yl-9H-pyrido[3,4-b]indole
1-isoquinolin-3-yl-9H-pyrido(3,4-b)indole
RefChem:166043
SCHEMBL29891581
DTXSID60915020
9H-Pyrido(3,4-b)indole, 1-(2-quinolinyl)-
1-(Isoquinolin-3-yl)-9H-pyrido[3,4-b]indole

2D Structure

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2D Structure of Nitramarine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.5204 52.04%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.7095 70.95%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9467 94.67%
OATP1B3 inhibitior + 0.9556 95.56%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.8811 88.11%
P-glycoprotein inhibitior - 0.6432 64.32%
P-glycoprotein substrate - 0.7954 79.54%
CYP3A4 substrate + 0.5101 51.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7841 78.41%
CYP3A4 inhibition + 0.5867 58.67%
CYP2C9 inhibition - 0.6396 63.96%
CYP2C19 inhibition - 0.7576 75.76%
CYP2D6 inhibition - 0.5675 56.75%
CYP1A2 inhibition + 0.9610 96.10%
CYP2C8 inhibition + 0.7459 74.59%
CYP inhibitory promiscuity + 0.8144 81.44%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.7307 73.07%
Eye corrosion - 0.9839 98.39%
Eye irritation + 0.9183 91.83%
Skin irritation + 0.5744 57.44%
Skin corrosion - 0.9360 93.60%
Ames mutagenesis + 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6509 65.09%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation - 0.8766 87.66%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity - 0.6875 68.75%
Nephrotoxicity - 0.6467 64.67%
Acute Oral Toxicity (c) III 0.6905 69.05%
Estrogen receptor binding + 0.9830 98.30%
Androgen receptor binding + 0.8426 84.26%
Thyroid receptor binding + 0.8887 88.87%
Glucocorticoid receptor binding + 0.9042 90.42%
Aromatase binding + 0.9530 95.30%
PPAR gamma + 0.8800 88.00%
Honey bee toxicity - 0.8912 89.12%
Biodegradation - 1.0000 100.00%
Crustacea aquatic toxicity + 0.7700 77.00%
Fish aquatic toxicity - 0.4110 41.10%

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
CHEMBL240 Q12809 HERG 99.79% 89.76%
CHEMBL1951 P21397 Monoamine oxidase A 92.64% 91.49%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 92.26% 94.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.15% 91.11%
CHEMBL255 P29275 Adenosine A2b receptor 92.13% 98.59%
CHEMBL1781 P11387 DNA topoisomerase I 90.95% 97.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 90.41% 96.00%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 89.87% 81.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.58% 94.00%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 88.49% 85.49%
CHEMBL4302 P08183 P-glycoprotein 1 87.62% 92.98%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.18% 93.99%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 86.90% 96.67%
CHEMBL1937 Q92769 Histone deacetylase 2 86.81% 94.75%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.61% 88.56%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 86.43% 92.67%
CHEMBL1829 O15379 Histone deacetylase 3 86.41% 95.00%
CHEMBL1907 P15144 Aminopeptidase N 85.53% 93.31%
CHEMBL2094121 P14867 GABA-A receptor; alpha-1/beta-3/gamma-2 85.31% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.82% 89.00%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 84.80% 93.24%
CHEMBL2535 P11166 Glucose transporter 83.43% 98.75%
CHEMBL3902 P09211 Glutathione S-transferase Pi 83.14% 93.81%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 82.61% 96.39%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 82.36% 96.47%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 81.87% 85.30%
CHEMBL4158 P49327 Fatty acid synthase 81.46% 82.50%
CHEMBL2885 P07451 Carbonic anhydrase III 81.28% 87.45%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 80.87% 89.44%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.86% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.80% 86.33%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.28% 93.10%
CHEMBL2424504 P29375 Lysine-specific demethylase 5A 80.08% 99.23%

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 125317
LOTUS LTS0234279
wikiData Q82885904