(3,5-Dihydroxyphenyl)-[2-hydroxy-4-methoxy-6-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]methanone

Details

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Internal ID 7e7e757a-a921-4608-b69d-59a17fda5fa4
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name (3,5-dihydroxyphenyl)-[2-hydroxy-4-methoxy-6-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]methanone
SMILES (Canonical) COC1=CC(=C(C(=C1)OC2C(C(C(CO2)O)O)O)C(=O)C3=CC(=CC(=C3)O)O)O
SMILES (Isomeric) COC1=CC(=C(C(=C1)OC2C(C(C(CO2)O)O)O)C(=O)C3=CC(=CC(=C3)O)O)O
InChI InChI=1S/C19H20O10/c1-27-11-5-12(22)15(16(24)8-2-9(20)4-10(21)3-8)14(6-11)29-19-18(26)17(25)13(23)7-28-19/h2-6,13,17-23,25-26H,7H2,1H3
InChI Key CQIJLEOWWOJEBS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H20O10
Molecular Weight 408.40 g/mol
Exact Mass 408.10564683 g/mol
Topological Polar Surface Area (TPSA) 166.00 Ų
XlogP 0.60
Atomic LogP (AlogP) -0.14
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3,5-Dihydroxyphenyl)-[2-hydroxy-4-methoxy-6-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]methanone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5350 53.50%
Caco-2 - 0.7717 77.17%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6380 63.80%
OATP2B1 inhibitior - 0.5633 56.33%
OATP1B1 inhibitior + 0.9344 93.44%
OATP1B3 inhibitior + 0.9238 92.38%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7380 73.80%
P-glycoprotein inhibitior - 0.7386 73.86%
P-glycoprotein substrate - 0.7521 75.21%
CYP3A4 substrate + 0.5592 55.92%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8407 84.07%
CYP3A4 inhibition - 0.9000 90.00%
CYP2C9 inhibition - 0.9341 93.41%
CYP2C19 inhibition - 0.9466 94.66%
CYP2D6 inhibition - 0.9082 90.82%
CYP1A2 inhibition - 0.8359 83.59%
CYP2C8 inhibition - 0.6550 65.50%
CYP inhibitory promiscuity - 0.8944 89.44%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6961 69.61%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.7597 75.97%
Skin irritation - 0.7850 78.50%
Skin corrosion - 0.9385 93.85%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5151 51.51%
Micronuclear + 0.7033 70.33%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8961 89.61%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.8128 81.28%
Acute Oral Toxicity (c) III 0.7650 76.50%
Estrogen receptor binding + 0.7855 78.55%
Androgen receptor binding - 0.4853 48.53%
Thyroid receptor binding - 0.5314 53.14%
Glucocorticoid receptor binding + 0.7689 76.89%
Aromatase binding + 0.6039 60.39%
PPAR gamma + 0.7127 71.27%
Honey bee toxicity - 0.8776 87.76%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6055 60.55%
Fish aquatic toxicity + 0.7059 70.59%

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 97.24% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.29% 96.09%
CHEMBL4208 P20618 Proteasome component C5 92.68% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.15% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.80% 92.94%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.09% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.78% 94.00%
CHEMBL2535 P11166 Glucose transporter 89.71% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.46% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.57% 90.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.96% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.79% 89.00%
CHEMBL3194 P02766 Transthyretin 82.19% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.64% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.59% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.73% 95.89%

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.
Hypericum thasium

Cross-Links

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PubChem 74817320
LOTUS LTS0066055
wikiData Q104968017