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2-[3-[2-(1,3-Benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]-3-hydroxypropoxy]-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 437737da-acd2-4fd3-84f3-24b3b96ec23b
Taxonomy Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name 2-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]-3-hydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H28O11/c1-31-19-8-13(15(27)4-5-32-25-23(30)22(29)21(28)20(10-26)36-25)6-14-9-17(35-24(14)19)12-2-3-16-18(7-12)34-11-33-16/h2-3,6-9,15,20-23,25-30H,4-5,10-11H2,1H3
InChI Key ZLACPIJRVKLLJM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H28O11
Molecular Weight 504.50 g/mol
Exact Mass 504.16316171 g/mol
Topological Polar Surface Area (TPSA) 160.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 1.08
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

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NCGC00179826-01
BRD-A48633607-001-01-4
2-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]-3-hydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2D Structure

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2D Structure of 2-[3-[2-(1,3-Benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]-3-hydroxypropoxy]-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 + 0.5900 59.00%
Caco-2 - 0.8752 87.52%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6296 62.96%
OATP2B1 inhibitior - 0.8549 85.49%
OATP1B1 inhibitior + 0.8860 88.60%
OATP1B3 inhibitior + 0.9648 96.48%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.4549 45.49%
P-glycoprotein inhibitior - 0.5243 52.43%
P-glycoprotein substrate - 0.6119 61.19%
CYP3A4 substrate + 0.6301 63.01%
CYP2C9 substrate - 0.6126 61.26%
CYP2D6 substrate - 0.7590 75.90%
CYP3A4 inhibition - 0.7280 72.80%
CYP2C9 inhibition - 0.8084 80.84%
CYP2C19 inhibition - 0.7869 78.69%
CYP2D6 inhibition - 0.7890 78.90%
CYP1A2 inhibition - 0.8114 81.14%
CYP2C8 inhibition + 0.5803 58.03%
CYP inhibitory promiscuity - 0.5860 58.60%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5188 51.88%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9470 94.70%
Skin irritation - 0.7924 79.24%
Skin corrosion - 0.9411 94.11%
Ames mutagenesis - 0.7054 70.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7651 76.51%
Micronuclear + 0.5159 51.59%
Hepatotoxicity - 0.7093 70.93%
skin sensitisation - 0.8835 88.35%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.8708 87.08%
Acute Oral Toxicity (c) III 0.7445 74.45%
Estrogen receptor binding + 0.8921 89.21%
Androgen receptor binding + 0.6824 68.24%
Thyroid receptor binding + 0.6108 61.08%
Glucocorticoid receptor binding + 0.7377 73.77%
Aromatase binding + 0.6797 67.97%
PPAR gamma + 0.7356 73.56%
Honey bee toxicity - 0.7460 74.60%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity - 0.5628 56.28%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.19% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.06% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.46% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.84% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.99% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.07% 96.77%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.91% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.26% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.00% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.73% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.05% 92.62%
CHEMBL5747 Q92793 CREB-binding protein 87.97% 95.12%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.86% 89.62%
CHEMBL3401 O75469 Pregnane X receptor 84.64% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.58% 89.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 84.58% 85.30%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.40% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.01% 95.89%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.60% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.55% 86.33%
CHEMBL5555 O00767 Acyl-CoA desaturase 81.40% 97.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.98% 96.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.76% 90.71%

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.
Styrax obassia

Cross-Links

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PubChem 23760123
LOTUS LTS0203354
wikiData Q105378824