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2-[1-(1,3-Benzodioxol-5-ylmethyl)-6-methoxyisoquinolin-7-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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 797c6c45-0097-4d9a-b026-5d3591b2ca88
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name 2-[1-(1,3-benzodioxol-5-ylmethyl)-6-methoxyisoquinolin-7-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H25NO9/c1-30-17-8-13-4-5-25-15(6-12-2-3-16-18(7-12)32-11-31-16)14(13)9-19(17)33-24-23(29)22(28)21(27)20(10-26)34-24/h2-5,7-9,20-24,26-29H,6,10-11H2,1H3
InChI Key ODWMVIKLQPNDOE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H25NO9
Molecular Weight 471.50 g/mol
Exact Mass 471.15293138 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 0.74
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[1-(1,3-Benzodioxol-5-ylmethyl)-6-methoxyisoquinolin-7-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7277 72.77%
Caco-2 - 0.8319 83.19%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Nucleus 0.5786 57.86%
OATP2B1 inhibitior - 0.8555 85.55%
OATP1B1 inhibitior + 0.9050 90.50%
OATP1B3 inhibitior + 0.9643 96.43%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9086 90.86%
P-glycoprotein inhibitior - 0.5084 50.84%
P-glycoprotein substrate + 0.5827 58.27%
CYP3A4 substrate + 0.5963 59.63%
CYP2C9 substrate - 0.8093 80.93%
CYP2D6 substrate - 0.7697 76.97%
CYP3A4 inhibition - 0.6858 68.58%
CYP2C9 inhibition - 0.7879 78.79%
CYP2C19 inhibition - 0.7555 75.55%
CYP2D6 inhibition - 0.6761 67.61%
CYP1A2 inhibition - 0.6688 66.88%
CYP2C8 inhibition + 0.6482 64.82%
CYP inhibitory promiscuity + 0.6118 61.18%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5403 54.03%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9656 96.56%
Skin irritation - 0.8100 81.00%
Skin corrosion - 0.9443 94.43%
Ames mutagenesis + 0.5509 55.09%
Human Ether-a-go-go-Related Gene inhibition + 0.6469 64.69%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.5052 50.52%
skin sensitisation - 0.8609 86.09%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.8840 88.40%
Acute Oral Toxicity (c) III 0.6722 67.22%
Estrogen receptor binding + 0.7763 77.63%
Androgen receptor binding + 0.6309 63.09%
Thyroid receptor binding + 0.6055 60.55%
Glucocorticoid receptor binding + 0.6154 61.54%
Aromatase binding + 0.5971 59.71%
PPAR gamma + 0.7356 73.56%
Honey bee toxicity - 0.7655 76.55%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6249 62.49%
Fish aquatic toxicity - 0.8077 80.77%

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
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 97.84% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.43% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.03% 96.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 96.01% 92.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.80% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.45% 85.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 93.74% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.47% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.37% 99.17%
CHEMBL5747 Q92793 CREB-binding protein 92.21% 95.12%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.88% 94.45%
CHEMBL2581 P07339 Cathepsin D 90.08% 98.95%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.27% 94.80%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 89.21% 89.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.08% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.74% 92.94%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 88.16% 95.83%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.93% 96.00%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 86.97% 90.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.92% 89.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 86.65% 95.78%
CHEMBL2535 P11166 Glucose transporter 86.19% 98.75%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 86.18% 92.38%
CHEMBL1741221 Q9Y4P1 Cysteine protease ATG4B 85.89% 87.50%
CHEMBL1951 P21397 Monoamine oxidase A 85.67% 91.49%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 84.68% 96.69%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 83.15% 82.67%
CHEMBL3401 O75469 Pregnane X receptor 82.72% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.61% 97.09%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 81.24% 94.03%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 81.21% 85.49%
CHEMBL4208 P20618 Proteasome component C5 80.73% 90.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.60% 93.10%

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.
Papaver arenarium

Cross-Links

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PubChem 162930349
LOTUS LTS0249126
wikiData Q105190074