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N-Deacetylshermilamine B

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 d62921a2-c91d-43dc-9d9c-229cd6490447
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Pyridoacridines > Pyrido[2,3,4-kl]acridines
IUPAC Name 20-(2-aminoethyl)-18-thia-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19)-octaen-16-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C19H16N4OS/c20-7-5-12-16-15-11(10-3-1-2-4-13(10)22-16)6-8-21-17(15)18-19(12)25-9-14(24)23-18/h1-4,6,8,22H,5,7,9,20H2,(H,23,24)
InChI Key LHOMOJRZMZIBEM-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C19H16N4OS
Molecular Weight 348.40 g/mol
Exact Mass 348.10448232 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 3.41
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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RefChem:163193
20-(2-aminoethyl)-18-thia-2,12,15-triazapentacyclo(11.7.1.03,8.09,21.014,19)henicosa-1(20),3,5,7,9(21),10,12,14(19)-octaen-16-one
CHEMBL1163670

2D Structure

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2D Structure of N-Deacetylshermilamine B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9872 98.72%
Caco-2 - 0.7036 70.36%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.4688 46.88%
OATP2B1 inhibitior - 0.8568 85.68%
OATP1B1 inhibitior + 0.9140 91.40%
OATP1B3 inhibitior + 0.9445 94.45%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.8588 85.88%
P-glycoprotein inhibitior - 0.5128 51.28%
P-glycoprotein substrate - 0.5476 54.76%
CYP3A4 substrate + 0.6209 62.09%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.7499 74.99%
CYP3A4 inhibition - 0.7922 79.22%
CYP2C9 inhibition - 0.8353 83.53%
CYP2C19 inhibition - 0.5906 59.06%
CYP2D6 inhibition - 0.6777 67.77%
CYP1A2 inhibition + 0.7406 74.06%
CYP2C8 inhibition + 0.6010 60.10%
CYP inhibitory promiscuity + 0.6079 60.79%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6490 64.90%
Eye corrosion - 0.9859 98.59%
Eye irritation - 0.9968 99.68%
Skin irritation - 0.7541 75.41%
Skin corrosion - 0.9356 93.56%
Ames mutagenesis + 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7730 77.30%
Micronuclear + 0.6800 68.00%
Hepatotoxicity - 0.6179 61.79%
skin sensitisation - 0.8623 86.23%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8382 83.82%
Acute Oral Toxicity (c) III 0.7064 70.64%
Estrogen receptor binding + 0.8088 80.88%
Androgen receptor binding + 0.7809 78.09%
Thyroid receptor binding + 0.5765 57.65%
Glucocorticoid receptor binding + 0.8875 88.75%
Aromatase binding + 0.6527 65.27%
PPAR gamma + 0.9549 95.49%
Honey bee toxicity - 0.8958 89.58%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity - 0.8338 83.38%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.92% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.07% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 96.23% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.27% 96.09%
CHEMBL255 P29275 Adenosine A2b receptor 94.94% 98.59%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.81% 95.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 93.58% 88.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.07% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.62% 85.14%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 90.20% 85.30%
CHEMBL4302 P08183 P-glycoprotein 1 89.96% 92.98%
CHEMBL2581 P07339 Cathepsin D 88.63% 98.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.11% 90.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.63% 99.23%
CHEMBL3524 P56524 Histone deacetylase 4 87.59% 92.97%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.51% 94.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 86.48% 96.67%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 84.87% 85.49%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.47% 93.99%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.47% 97.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.96% 89.34%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 83.93% 95.48%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 83.87% 96.39%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.33% 91.71%
CHEMBL1781 P11387 DNA topoisomerase I 82.35% 97.00%
CHEMBL4208 P20618 Proteasome component C5 82.22% 90.00%
CHEMBL1829 O15379 Histone deacetylase 3 81.39% 95.00%
CHEMBL2535 P11166 Glucose transporter 81.24% 98.75%
CHEMBL3492 P49721 Proteasome Macropain subunit 80.48% 90.24%
CHEMBL230 P35354 Cyclooxygenase-2 80.32% 89.63%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.28% 86.33%

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 46849171
LOTUS LTS0167869
wikiData Q105151876