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[4,5-Dihydroxy-2-(hydroxymethyl)-6-[2-methoxy-4-(1,2,3-trihydroxypropyl)phenoxy]oxan-3-yl] 4-methoxybenzoate

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 efc15872-e9c0-451f-9010-2c869972e12b
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name [4,5-dihydroxy-2-(hydroxymethyl)-6-[2-methoxy-4-(1,2,3-trihydroxypropyl)phenoxy]oxan-3-yl] 4-methoxybenzoate
SMILES (Canonical) COC1=CC=C(C=C1)C(=O)OC2C(OC(C(C2O)O)OC3=C(C=C(C=C3)C(C(CO)O)O)OC)CO
SMILES (Isomeric) COC1=CC=C(C=C1)C(=O)OC2C(OC(C(C2O)O)OC3=C(C=C(C=C3)C(C(CO)O)O)OC)CO
InChI InChI=1S/C24H30O12/c1-32-14-6-3-12(4-7-14)23(31)36-22-18(11-26)35-24(21(30)20(22)29)34-16-8-5-13(9-17(16)33-2)19(28)15(27)10-25/h3-9,15,18-22,24-30H,10-11H2,1-2H3
InChI Key BZVMTFGLYYRTQI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H30O12
Molecular Weight 510.50 g/mol
Exact Mass 510.17372639 g/mol
Topological Polar Surface Area (TPSA) 185.00 Ų
XlogP -0.80
Atomic LogP (AlogP) -0.87
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4,5-Dihydroxy-2-(hydroxymethyl)-6-[2-methoxy-4-(1,2,3-trihydroxypropyl)phenoxy]oxan-3-yl] 4-methoxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7082 70.82%
Caco-2 - 0.8281 82.81%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5948 59.48%
OATP2B1 inhibitior - 0.8601 86.01%
OATP1B1 inhibitior + 0.8741 87.41%
OATP1B3 inhibitior + 0.9523 95.23%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.5839 58.39%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate - 0.6281 62.81%
CYP3A4 substrate + 0.6056 60.56%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8437 84.37%
CYP3A4 inhibition - 0.8899 88.99%
CYP2C9 inhibition - 0.9396 93.96%
CYP2C19 inhibition - 0.9455 94.55%
CYP2D6 inhibition - 0.9189 91.89%
CYP1A2 inhibition - 0.8893 88.93%
CYP2C8 inhibition + 0.4690 46.90%
CYP inhibitory promiscuity - 0.8600 86.00%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7520 75.20%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9234 92.34%
Skin irritation - 0.8504 85.04%
Skin corrosion - 0.9629 96.29%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7227 72.27%
Micronuclear + 0.5233 52.33%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.8976 89.76%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.8881 88.81%
Acute Oral Toxicity (c) III 0.8020 80.20%
Estrogen receptor binding + 0.5845 58.45%
Androgen receptor binding - 0.4864 48.64%
Thyroid receptor binding + 0.5484 54.84%
Glucocorticoid receptor binding + 0.5812 58.12%
Aromatase binding - 0.5641 56.41%
PPAR gamma + 0.5472 54.72%
Honey bee toxicity - 0.8550 85.50%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.8200 82.00%
Fish aquatic toxicity - 0.4180 41.80%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.65% 96.09%
CHEMBL4208 P20618 Proteasome component C5 97.09% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.21% 99.17%
CHEMBL2581 P07339 Cathepsin D 93.95% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.09% 86.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.37% 86.92%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.35% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.94% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.48% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.13% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.62% 97.09%
CHEMBL2535 P11166 Glucose transporter 85.86% 98.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.41% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.02% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.80% 92.62%
CHEMBL3401 O75469 Pregnane X receptor 83.12% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.12% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.53% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.53% 91.07%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.44% 95.50%
CHEMBL4581 P52732 Kinesin-like protein 1 80.85% 93.18%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.14% 100.00%

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.
There are no matching plants.

Cross-Links

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PubChem 163048390
LOTUS LTS0176192
wikiData Q104950708