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Dercitin

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 ea367944-ed0d-46c7-95c2-506b7260cf2a
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Pyridoacridines > Pyrido[2,3,4-kl]acridines
IUPAC Name N,N-dimethyl-2-(9-methyl-6-thia-4,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1(19),2,4,7,10,12(20),13,15,17-nonaen-2-yl)ethanamine
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H20N4S/c1-24(2)10-8-15-18-17-14(13-6-4-5-7-16(13)23-18)9-11-25(3)20(17)21-19(15)22-12-26-21/h4-7,9,11-12H,8,10H2,1-3H3
InChI Key COKHRCLLFPZOEI-UHFFFAOYSA-N
Popularity 8 references in papers

Physical and Chemical Properties

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Molecular Formula C21H20N4S
Molecular Weight 360.50 g/mol
Exact Mass 360.14086783 g/mol
Topological Polar Surface Area (TPSA) 60.50 Ų
XlogP 4.50
Atomic LogP (AlogP) 4.59
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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115141-47-4
DTXSID20150970
1H-Pyrido(4,3,2-mn)thiazolo(5,4-b)acridine-9-ethanamine, N,N,1-trimethyl-
N,N-dimethyl-2-(9-methyl-6-thia-4,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1(19),2,4,7,10,12(20),13,15,17-nonaen-2-yl)ethanamine
N,N-dimethyl-2-(9-methyl-6-thia-4,9,19-triazapentacyclo(10.7.1.03,7.08,20.013,18)icosa-1(19),2,4,7,10,12(20),13,15,17-nonaen-2-yl)ethanamine
RefChem:132050
DTXCID4073461
N,N-dimethyl-2-(9-methyl-4-thia-6,9,19-triazapentacyclo(10.7.1.03,7.08,20.013,18)icosa-1(19),2,5,7,10,12(20),13,15,17-nonaen-2-yl)ethanamine
Dercitine
N,N,1-Trimethyl-1H-pyrido(4,3,2-mn)thiazolo(5,4-b)acridine-9-ethanamine
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Dercitin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9748 97.48%
Caco-2 + 0.7209 72.09%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.5768 57.68%
OATP2B1 inhibitior - 0.8572 85.72%
OATP1B1 inhibitior + 0.8704 87.04%
OATP1B3 inhibitior + 0.9451 94.51%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior + 0.7500 75.00%
BSEP inhibitior + 0.8862 88.62%
P-glycoprotein inhibitior + 0.7668 76.68%
P-glycoprotein substrate - 0.6263 62.63%
CYP3A4 substrate + 0.6832 68.32%
CYP2C9 substrate - 0.6057 60.57%
CYP2D6 substrate + 0.5874 58.74%
CYP3A4 inhibition - 0.9088 90.88%
CYP2C9 inhibition - 0.8418 84.18%
CYP2C19 inhibition - 0.8625 86.25%
CYP2D6 inhibition + 0.5283 52.83%
CYP1A2 inhibition + 0.6703 67.03%
CYP2C8 inhibition + 0.5139 51.39%
CYP inhibitory promiscuity - 0.6822 68.22%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7137 71.37%
Eye corrosion - 0.9928 99.28%
Eye irritation - 0.9787 97.87%
Skin irritation - 0.6687 66.87%
Skin corrosion - 0.8444 84.44%
Ames mutagenesis + 0.8063 80.63%
Human Ether-a-go-go-Related Gene inhibition + 0.7999 79.99%
Micronuclear - 0.5300 53.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8595 85.95%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.9130 91.30%
Acute Oral Toxicity (c) III 0.5533 55.33%
Estrogen receptor binding + 0.7032 70.32%
Androgen receptor binding + 0.8216 82.16%
Thyroid receptor binding + 0.7280 72.80%
Glucocorticoid receptor binding + 0.8773 87.73%
Aromatase binding + 0.7573 75.73%
PPAR gamma + 0.5984 59.84%
Honey bee toxicity - 0.8242 82.42%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.8317 83.17%

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
CHEMBL240 Q12809 HERG 99.23% 89.76%
CHEMBL1914 P06276 Butyrylcholinesterase 98.29% 95.00%
CHEMBL2581 P07339 Cathepsin D 98.18% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.03% 96.09%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 94.17% 93.10%
CHEMBL221 P23219 Cyclooxygenase-1 92.30% 90.17%
CHEMBL228 P31645 Serotonin transporter 89.46% 95.51%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 88.79% 96.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.52% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.45% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.94% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.09% 99.23%
CHEMBL1781 P11387 DNA topoisomerase I 86.10% 97.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.95% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.79% 96.00%
CHEMBL5805 Q9NR97 Toll-like receptor 8 85.23% 96.25%
CHEMBL202 P00374 Dihydrofolate reductase 84.80% 89.92%
CHEMBL3524 P56524 Histone deacetylase 4 83.81% 92.97%
CHEMBL3902 P09211 Glutathione S-transferase Pi 83.21% 93.81%
CHEMBL2885 P07451 Carbonic anhydrase III 82.96% 87.45%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 82.62% 89.44%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 82.48% 85.49%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.04% 95.83%
CHEMBL3401 O75469 Pregnane X receptor 82.00% 94.73%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 81.66% 96.47%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 81.01% 88.00%

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 130774
LOTUS LTS0173588
wikiData Q83017323