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2-[[2-(4-Hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-methyloxane-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 1c7836e6-6a9d-4306-aca8-dabde052c09c
Taxonomy Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name 2-[[2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(OC3=C2C=C(C=C3OC)CCCO)C4=CC(=C(C=C4)O)OC)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OCC2C(OC3=C2C=C(C=C3OC)CCCO)C4=CC(=C(C=C4)O)OC)O)O)O
InChI InChI=1S/C26H34O10/c1-13-21(29)22(30)23(31)26(35-13)34-12-17-16-9-14(5-4-8-27)10-20(33-3)25(16)36-24(17)15-6-7-18(28)19(11-15)32-2/h6-7,9-11,13,17,21-24,26-31H,4-5,8,12H2,1-3H3
InChI Key OZOQXURHSVUEDM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H34O10
Molecular Weight 506.50 g/mol
Exact Mass 506.21519728 g/mol
Topological Polar Surface Area (TPSA) 147.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 1.40
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[2-(4-Hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-methyloxane-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 + 0.5447 54.47%
Caco-2 - 0.7713 77.13%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6493 64.93%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8224 82.24%
OATP1B3 inhibitior + 0.9565 95.65%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.6512 65.12%
P-glycoprotein inhibitior - 0.5677 56.77%
P-glycoprotein substrate + 0.5308 53.08%
CYP3A4 substrate + 0.6509 65.09%
CYP2C9 substrate - 0.7915 79.15%
CYP2D6 substrate - 0.7682 76.82%
CYP3A4 inhibition - 0.9385 93.85%
CYP2C9 inhibition - 0.8482 84.82%
CYP2C19 inhibition - 0.8708 87.08%
CYP2D6 inhibition - 0.8984 89.84%
CYP1A2 inhibition - 0.8431 84.31%
CYP2C8 inhibition + 0.8342 83.42%
CYP inhibitory promiscuity - 0.7137 71.37%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5736 57.36%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9353 93.53%
Skin irritation - 0.8226 82.26%
Skin corrosion - 0.9499 94.99%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8043 80.43%
Micronuclear - 0.5341 53.41%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.8981 89.81%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.8573 85.73%
Acute Oral Toxicity (c) III 0.7076 70.76%
Estrogen receptor binding + 0.8060 80.60%
Androgen receptor binding + 0.5603 56.03%
Thyroid receptor binding + 0.6447 64.47%
Glucocorticoid receptor binding + 0.7599 75.99%
Aromatase binding + 0.5387 53.87%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.8350 83.50%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity - 0.4925 49.25%

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 99.19% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.16% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.93% 85.14%
CHEMBL2581 P07339 Cathepsin D 93.56% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.90% 97.36%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.84% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.27% 86.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.84% 86.92%
CHEMBL3401 O75469 Pregnane X receptor 89.69% 94.73%
CHEMBL1951 P21397 Monoamine oxidase A 89.67% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.22% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.97% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.26% 89.00%
CHEMBL2535 P11166 Glucose transporter 83.88% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.65% 95.89%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.72% 89.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.34% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.32% 95.89%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.57% 95.83%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.51% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 80.18% 95.93%
CHEMBL4208 P20618 Proteasome component C5 80.09% 90.00%

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.
Juniperus communis
Pinus massoniana

Cross-Links

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PubChem 163051388
LOTUS LTS0111987
wikiData Q105203976