PlantaeDB Logo
Login Sign-up

Kuanoniamine 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

Top
Internal ID 96171d97-f039-417b-8da9-1393df67dc47
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Pyridoacridines > Pyrido[2,3,4-kl]acridines
IUPAC Name N-[2-(4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethyl]acetamide
SMILES (Canonical) CC(=O)NCCC1=C2C3=C(C=CN=C3C4=C1SC=N4)C5=CC=CC=C5N2
SMILES (Isomeric) CC(=O)NCCC1=C2C3=C(C=CN=C3C4=C1SC=N4)C5=CC=CC=C5N2
InChI InChI=1S/C20H16N4OS/c1-11(25)21-8-7-14-17-16-13(12-4-2-3-5-15(12)24-17)6-9-22-18(16)19-20(14)26-10-23-19/h2-6,9-10,24H,7-8H2,1H3,(H,21,25)
InChI Key GUSIRVISUKPQFL-UHFFFAOYSA-N
Popularity 5 references in papers

Physical and Chemical Properties

Top
Molecular Formula C20H16N4OS
Molecular Weight 360.40 g/mol
Exact Mass 360.10448232 g/mol
Topological Polar Surface Area (TPSA) 95.20 Ų
XlogP 3.50
Atomic LogP (AlogP) 4.16
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

Top
CHEMBL127872
133401-13-5
Acetamide, N-(2-(8H-pyrido(4,3,2-mn)thiazolo(4,5-b)acridin-9-yl)ethyl)-
BDBM50030271
N-[2-(8H-6-Thia-3,4,8-triaza-benzo[de]cyclopenta[b]anthracen-7-yl)-ethyl]-acetamide

2D Structure

Top
2D Structure of Kuanoniamine D

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9883 98.83%
Caco-2 - 0.6687 66.87%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.3773 37.73%
OATP2B1 inhibitior - 0.8585 85.85%
OATP1B1 inhibitior + 0.8677 86.77%
OATP1B3 inhibitior + 0.9438 94.38%
MATE1 inhibitior - 0.8809 88.09%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.8469 84.69%
P-glycoprotein inhibitior - 0.4564 45.64%
P-glycoprotein substrate + 0.6728 67.28%
CYP3A4 substrate + 0.6196 61.96%
CYP2C9 substrate - 0.6172 61.72%
CYP2D6 substrate - 0.8579 85.79%
CYP3A4 inhibition + 0.6714 67.14%
CYP2C9 inhibition - 0.5780 57.80%
CYP2C19 inhibition + 0.6255 62.55%
CYP2D6 inhibition - 0.8611 86.11%
CYP1A2 inhibition + 0.9028 90.28%
CYP2C8 inhibition + 0.6407 64.07%
CYP inhibitory promiscuity + 0.7969 79.69%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6734 67.34%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9902 99.02%
Skin irritation - 0.7712 77.12%
Skin corrosion - 0.9204 92.04%
Ames mutagenesis + 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7155 71.55%
Micronuclear + 0.6100 61.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8729 87.29%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8106 81.06%
Acute Oral Toxicity (c) III 0.6606 66.06%
Estrogen receptor binding + 0.7962 79.62%
Androgen receptor binding + 0.8541 85.41%
Thyroid receptor binding + 0.5539 55.39%
Glucocorticoid receptor binding + 0.7518 75.18%
Aromatase binding - 0.5413 54.13%
PPAR gamma + 0.8238 82.38%
Honey bee toxicity - 0.9028 90.28%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity - 0.5128 51.28%

Targets

Top

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
CHEMBL255 P29275 Adenosine A2b receptor 99.55% 98.59%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.83% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.65% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.20% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.53% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.36% 99.23%
CHEMBL1914 P06276 Butyrylcholinesterase 94.35% 95.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.29% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.08% 85.14%
CHEMBL240 Q12809 HERG 91.95% 89.76%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 91.83% 96.39%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 90.80% 96.47%
CHEMBL3401 O75469 Pregnane X receptor 90.32% 94.73%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 89.24% 93.24%
CHEMBL1781 P11387 DNA topoisomerase I 89.03% 97.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.37% 95.50%
CHEMBL2535 P11166 Glucose transporter 86.32% 98.75%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 86.22% 93.10%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 85.88% 85.30%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.35% 88.56%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 83.64% 80.96%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.14% 90.08%
CHEMBL4208 P20618 Proteasome component C5 83.14% 90.00%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 82.89% 85.49%
CHEMBL3524 P56524 Histone deacetylase 4 82.56% 92.97%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.83% 95.56%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 81.22% 95.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.69% 94.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.56% 96.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.47% 99.17%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.14% 89.34%

Plants that contains it

Top
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

Top
PubChem 10067080
LOTUS LTS0182430
wikiData Q104399234