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14-(6-hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydro-1H-isochromen-1-yl)-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11,13-hexaene-2,16-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 a238588a-45cd-4360-b76c-1f8c464d0dc0
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines
IUPAC Name 14-(6-hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydro-1H-isochromen-1-yl)-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11,13-hexaene-2,16-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H22N2O5/c1-12-10-15-13(2)19(29)11-20(32-3)21(15)25(33-12)18-9-8-17-23-22(26(31)28(17)18)24(30)14-6-4-5-7-16(14)27-23/h4-9,11-12,25,29H,10H2,1-3H3,(H,27,30)
InChI Key YMMHCLHJARLKFK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H22N2O5
Molecular Weight 442.50 g/mol
Exact Mass 442.15287181 g/mol
Topological Polar Surface Area (TPSA) 89.80 Ų
XlogP 3.60
Atomic LogP (AlogP) 4.07
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 14-(6-hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydro-1H-isochromen-1-yl)-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11,13-hexaene-2,16-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9032 90.32%
Caco-2 - 0.6620 66.20%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5088 50.88%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8672 86.72%
OATP1B3 inhibitior + 0.9350 93.50%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9289 92.89%
P-glycoprotein inhibitior + 0.7773 77.73%
P-glycoprotein substrate - 0.5089 50.89%
CYP3A4 substrate + 0.7109 71.09%
CYP2C9 substrate + 0.6191 61.91%
CYP2D6 substrate - 0.8431 84.31%
CYP3A4 inhibition - 0.8563 85.63%
CYP2C9 inhibition - 0.8462 84.62%
CYP2C19 inhibition - 0.8148 81.48%
CYP2D6 inhibition - 0.9208 92.08%
CYP1A2 inhibition - 0.5421 54.21%
CYP2C8 inhibition + 0.6493 64.93%
CYP inhibitory promiscuity - 0.8402 84.02%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5736 57.36%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9299 92.99%
Skin irritation - 0.8328 83.28%
Skin corrosion - 0.9509 95.09%
Ames mutagenesis + 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6462 64.62%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.9228 92.28%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.6856 68.56%
Acute Oral Toxicity (c) III 0.6215 62.15%
Estrogen receptor binding + 0.8386 83.86%
Androgen receptor binding + 0.7671 76.71%
Thyroid receptor binding + 0.6631 66.31%
Glucocorticoid receptor binding + 0.9006 90.06%
Aromatase binding + 0.5474 54.74%
PPAR gamma + 0.8293 82.93%
Honey bee toxicity - 0.8499 84.99%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.7991 79.91%

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 98.95% 91.11%
CHEMBL3192 Q9BY41 Histone deacetylase 8 98.81% 93.99%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.65% 95.56%
CHEMBL2535 P11166 Glucose transporter 96.49% 98.75%
CHEMBL2581 P07339 Cathepsin D 95.95% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.40% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.11% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.38% 89.00%
CHEMBL4302 P08183 P-glycoprotein 1 94.15% 92.98%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.58% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.54% 94.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 93.45% 96.00%
CHEMBL2002 P12268 Inosine-5'-monophosphate dehydrogenase 2 93.32% 98.21%
CHEMBL213 P08588 Beta-1 adrenergic receptor 91.00% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.90% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.81% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 90.54% 91.49%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.56% 97.14%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.33% 93.40%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.39% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.74% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.27% 92.94%
CHEMBL4208 P20618 Proteasome component C5 85.49% 90.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.35% 92.62%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 83.96% 92.67%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.40% 91.71%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.81% 97.36%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.90% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.88% 95.89%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.70% 88.56%

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 162885169
LOTUS LTS0141926
wikiData Q104201844