2-[2,3-Dihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

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Internal ID 95638cac-3361-4937-97c1-52c58028c11a
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name 2-[2,3-dihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) COC1=CC(=CC(=C1O)OC)C(C(COC2C(C(C(C(O2)CO)O)O)O)O)O
SMILES (Isomeric) COC1=CC(=CC(=C1O)OC)C(C(COC2C(C(C(C(O2)CO)O)O)O)O)O
InChI InChI=1S/C17H26O11/c1-25-9-3-7(4-10(26-2)13(9)21)12(20)8(19)6-27-17-16(24)15(23)14(22)11(5-18)28-17/h3-4,8,11-12,14-24H,5-6H2,1-2H3
InChI Key AWSHGBLBAKCDSY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H26O11
Molecular Weight 406.40 g/mol
Exact Mass 406.14751164 g/mol
Topological Polar Surface Area (TPSA) 179.00 Ų
XlogP -2.20
Atomic LogP (AlogP) -2.38
H-Bond Acceptor 11
H-Bond Donor 7
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2,3-Dihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)propoxy]-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 - 0.7888 78.88%
Caco-2 - 0.8579 85.79%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5533 55.33%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8183 81.83%
OATP1B3 inhibitior + 0.9623 96.23%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.9665 96.65%
P-glycoprotein inhibitior - 0.8188 81.88%
P-glycoprotein substrate - 0.7880 78.80%
CYP3A4 substrate - 0.5089 50.89%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7966 79.66%
CYP3A4 inhibition - 0.9190 91.90%
CYP2C9 inhibition - 0.9289 92.89%
CYP2C19 inhibition - 0.9225 92.25%
CYP2D6 inhibition - 0.9081 90.81%
CYP1A2 inhibition - 0.8805 88.05%
CYP2C8 inhibition - 0.7811 78.11%
CYP inhibitory promiscuity - 0.8409 84.09%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7068 70.68%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9388 93.88%
Skin irritation - 0.8356 83.56%
Skin corrosion - 0.9591 95.91%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6231 62.31%
Micronuclear - 0.5941 59.41%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.8621 86.21%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.8912 89.12%
Acute Oral Toxicity (c) III 0.7992 79.92%
Estrogen receptor binding + 0.5437 54.37%
Androgen receptor binding - 0.6091 60.91%
Thyroid receptor binding + 0.7376 73.76%
Glucocorticoid receptor binding - 0.5785 57.85%
Aromatase binding - 0.5140 51.40%
PPAR gamma - 0.5521 55.21%
Honey bee toxicity - 0.8643 86.43%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.7500 75.00%
Fish aquatic toxicity - 0.6971 69.71%

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 98.81% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.33% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.45% 85.14%
CHEMBL2581 P07339 Cathepsin D 90.99% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.77% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.53% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 89.08% 94.73%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.67% 95.89%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.99% 89.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.76% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.55% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.53% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.90% 89.00%
CHEMBL1255126 O15151 Protein Mdm4 80.79% 90.20%
CHEMBL4208 P20618 Proteasome component C5 80.66% 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.
Alangium premnifolium
Hyssopus officinalis
Iodes cirrhosa

Cross-Links

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PubChem 162959542
LOTUS LTS0022855
wikiData Q104920242