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Komarovidine

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 22d1c1ca-39d2-40be-ab50-7563327991fa
Taxonomy Alkaloids and derivatives > Harmala alkaloids
IUPAC Name 1-quinolin-8-yl-4,9-dihydro-3H-pyrido[3,4-b]indole
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H15N3/c1-2-9-17-14(7-1)15-10-12-22-19(20(15)23-17)16-8-3-5-13-6-4-11-21-18(13)16/h1-9,11,23H,10,12H2
InChI Key BGJQSTOJEPGFPD-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C20H15N3
Molecular Weight 297.40 g/mol
Exact Mass 297.126597491 g/mol
Topological Polar Surface Area (TPSA) 41.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 4.11
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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76971-22-7
1-(Quinolin-8-yl)-4,9-dihydro-3H-pyrido[3,4-b]indole
1-quinolin-8-yl-4,9-dihydro-3H-pyrido[3,4-b]indole
DTXSID80654500
1-(Quinolin-8-yl)-4,9-dihydro-3H-beta-carboline

2D Structure

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2D Structure of Komarovidine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9932 99.32%
Caco-2 + 0.6698 66.98%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.7373 73.73%
OATP2B1 inhibitior - 0.7194 71.94%
OATP1B1 inhibitior + 0.9273 92.73%
OATP1B3 inhibitior + 0.9465 94.65%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior + 0.7500 75.00%
BSEP inhibitior + 0.8853 88.53%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate - 0.7019 70.19%
CYP3A4 substrate + 0.6193 61.93%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7723 77.23%
CYP3A4 inhibition + 0.5743 57.43%
CYP2C9 inhibition - 0.8449 84.49%
CYP2C19 inhibition - 0.7861 78.61%
CYP2D6 inhibition - 0.5394 53.94%
CYP1A2 inhibition + 0.8582 85.82%
CYP2C8 inhibition + 0.5080 50.80%
CYP inhibitory promiscuity + 0.5223 52.23%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7974 79.74%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.8034 80.34%
Skin irritation - 0.6162 61.62%
Skin corrosion - 0.8960 89.60%
Ames mutagenesis + 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7941 79.41%
Micronuclear + 0.5400 54.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8587 85.87%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.5759 57.59%
Acute Oral Toxicity (c) III 0.6105 61.05%
Estrogen receptor binding + 0.9801 98.01%
Androgen receptor binding + 0.7639 76.39%
Thyroid receptor binding + 0.8206 82.06%
Glucocorticoid receptor binding + 0.7616 76.16%
Aromatase binding + 0.8873 88.73%
PPAR gamma + 0.8905 89.05%
Honey bee toxicity - 0.9198 91.98%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity - 0.5000 50.00%

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
CHEMBL2535 P11166 Glucose transporter 96.66% 98.75%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 96.47% 96.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.15% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.66% 98.95%
CHEMBL3310 Q96DB2 Histone deacetylase 11 93.43% 88.56%
CHEMBL4302 P08183 P-glycoprotein 1 93.37% 92.98%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 93.27% 96.67%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 92.42% 85.49%
CHEMBL1951 P21397 Monoamine oxidase A 92.29% 91.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.30% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.93% 96.09%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 90.33% 96.39%
CHEMBL3524 P56524 Histone deacetylase 4 89.98% 92.97%
CHEMBL3920 Q04759 Protein kinase C theta 88.52% 97.69%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 88.21% 92.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.61% 95.56%
CHEMBL3227 P41594 Metabotropic glutamate receptor 5 87.27% 96.42%
CHEMBL3902 P09211 Glutathione S-transferase Pi 86.93% 93.81%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 86.11% 93.10%
CHEMBL221 P23219 Cyclooxygenase-1 85.96% 90.17%
CHEMBL2000 P03952 Plasma kallikrein 85.90% 93.92%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.89% 90.08%
CHEMBL1937 Q92769 Histone deacetylase 2 85.76% 94.75%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.61% 94.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.99% 89.00%
CHEMBL1781 P11387 DNA topoisomerase I 83.64% 97.00%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 83.04% 88.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.00% 91.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.61% 94.00%
CHEMBL2094121 P14867 GABA-A receptor; alpha-1/beta-3/gamma-2 82.45% 95.50%
CHEMBL288 Q08499 Phosphodiesterase 4D 82.36% 97.50%
CHEMBL5747 Q92793 CREB-binding protein 82.21% 95.12%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 82.19% 95.71%
CHEMBL228 P31645 Serotonin transporter 81.87% 95.51%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 81.55% 80.96%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 81.29% 96.47%
CHEMBL5443 O00311 Cell division cycle 7-related protein kinase 81.14% 96.11%

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 40556985
LOTUS LTS0017229
wikiData Q82568458