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(1S,2S,17S,19R)-2-methoxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione

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 583a7bfb-50d1-4131-beb0-c56444a8b797
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines
IUPAC Name (1S,2S,17S,19R)-2-methoxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H31N3O4/c1-24(2)11-9-14-16(34-24)8-7-15-18-20(28-19(14)15)25(3,4)17-13-26-10-6-12-30(26)23(32)27(17,21(18)33-5)29-22(26)31/h7-9,11,17,21,28H,6,10,12-13H2,1-5H3,(H,29,31)/t17-,21-,26+,27-/m0/s1
InChI Key RWPUAUNPEMCSNR-WMABAWDQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H31N3O4
Molecular Weight 461.60 g/mol
Exact Mass 461.23145648 g/mol
Topological Polar Surface Area (TPSA) 83.70 Ų
XlogP 2.80
Atomic LogP (AlogP) 3.58
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2S,17S,19R)-2-methoxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9695 96.95%
Caco-2 - 0.7007 70.07%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6630 66.30%
OATP2B1 inhibitior - 0.7137 71.37%
OATP1B1 inhibitior + 0.8729 87.29%
OATP1B3 inhibitior + 0.9236 92.36%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9418 94.18%
P-glycoprotein inhibitior + 0.7564 75.64%
P-glycoprotein substrate + 0.6512 65.12%
CYP3A4 substrate + 0.6920 69.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8292 82.92%
CYP3A4 inhibition - 0.5985 59.85%
CYP2C9 inhibition - 0.7378 73.78%
CYP2C19 inhibition - 0.7009 70.09%
CYP2D6 inhibition - 0.8236 82.36%
CYP1A2 inhibition - 0.7430 74.30%
CYP2C8 inhibition + 0.4575 45.75%
CYP inhibitory promiscuity - 0.5850 58.50%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6301 63.01%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9517 95.17%
Skin irritation - 0.8008 80.08%
Skin corrosion - 0.9420 94.20%
Ames mutagenesis + 0.5230 52.30%
Human Ether-a-go-go-Related Gene inhibition + 0.8256 82.56%
Micronuclear + 0.7700 77.00%
Hepatotoxicity - 0.6332 63.32%
skin sensitisation - 0.8846 88.46%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8134 81.34%
Acute Oral Toxicity (c) III 0.6680 66.80%
Estrogen receptor binding + 0.8034 80.34%
Androgen receptor binding + 0.7611 76.11%
Thyroid receptor binding + 0.7102 71.02%
Glucocorticoid receptor binding + 0.7081 70.81%
Aromatase binding + 0.7554 75.54%
PPAR gamma + 0.6809 68.09%
Honey bee toxicity - 0.6873 68.73%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9560 95.60%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.22% 94.45%
CHEMBL2581 P07339 Cathepsin D 98.27% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.25% 96.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 97.09% 93.40%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 96.79% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.83% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 93.19% 94.75%
CHEMBL3192 Q9BY41 Histone deacetylase 8 92.83% 93.99%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.68% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.25% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.71% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.21% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.42% 99.23%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.63% 93.04%
CHEMBL255 P29275 Adenosine A2b receptor 87.11% 98.59%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 87.06% 95.34%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.69% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.34% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.12% 97.25%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.25% 90.08%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.22% 97.28%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.41% 86.33%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 83.64% 90.95%
CHEMBL1951 P21397 Monoamine oxidase A 82.66% 91.49%
CHEMBL3310 Q96DB2 Histone deacetylase 11 82.42% 88.56%
CHEMBL4208 P20618 Proteasome component C5 81.88% 90.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.25% 92.88%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.74% 100.00%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 80.09% 98.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162982558
LOTUS LTS0104861
wikiData Q105246664