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[2-[3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

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 1e99b991-f959-49d6-9a69-0fde0c79b986
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H46O22/c1-16-28(49)32(53)35(56)40(57-16)64-39-34(55)30(51)25(15-44)61-42(39)63-37-31(52)27-22(47)12-21(13-23(27)59-36(37)18-5-9-20(46)10-6-18)58-41-38(33(54)29(50)24(14-43)60-41)62-26(48)11-4-17-2-7-19(45)8-3-17/h2-13,16,24-25,28-30,32-35,38-47,49-51,53-56H,14-15H2,1H3
InChI Key UDSPVVBVMAWQTL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H46O22
Molecular Weight 902.80 g/mol
Exact Mass 902.24807309 g/mol
Topological Polar Surface Area (TPSA) 351.00 Ų
XlogP 0.10
Atomic LogP (AlogP) -1.95
H-Bond Acceptor 22
H-Bond Donor 12
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5206 52.06%
Caco-2 - 0.8842 88.42%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.6000 60.00%
OATP2B1 inhibitior - 0.7133 71.33%
OATP1B1 inhibitior + 0.8841 88.41%
OATP1B3 inhibitior + 0.9821 98.21%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8409 84.09%
P-glycoprotein inhibitior + 0.7068 70.68%
P-glycoprotein substrate + 0.5898 58.98%
CYP3A4 substrate + 0.6892 68.92%
CYP2C9 substrate - 0.8173 81.73%
CYP2D6 substrate - 0.8760 87.60%
CYP3A4 inhibition - 0.9447 94.47%
CYP2C9 inhibition - 0.8753 87.53%
CYP2C19 inhibition - 0.8811 88.11%
CYP2D6 inhibition - 0.9526 95.26%
CYP1A2 inhibition - 0.9136 91.36%
CYP2C8 inhibition + 0.8403 84.03%
CYP inhibitory promiscuity - 0.7318 73.18%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6612 66.12%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9035 90.35%
Skin irritation - 0.8395 83.95%
Skin corrosion - 0.9516 95.16%
Ames mutagenesis - 0.5537 55.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7895 78.95%
Micronuclear + 0.6433 64.33%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.8908 89.08%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.9621 96.21%
Acute Oral Toxicity (c) III 0.5224 52.24%
Estrogen receptor binding + 0.7957 79.57%
Androgen receptor binding + 0.6674 66.74%
Thyroid receptor binding + 0.5634 56.34%
Glucocorticoid receptor binding + 0.6344 63.44%
Aromatase binding + 0.5278 52.78%
PPAR gamma + 0.7376 73.76%
Honey bee toxicity - 0.6774 67.74%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9345 93.45%

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 99.64% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.11% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.84% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.78% 86.33%
CHEMBL2581 P07339 Cathepsin D 95.92% 98.95%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 92.84% 95.64%
CHEMBL3401 O75469 Pregnane X receptor 92.54% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.39% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.19% 99.17%
CHEMBL3194 P02766 Transthyretin 91.88% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.52% 95.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.97% 86.92%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.60% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.35% 97.36%
CHEMBL242 Q92731 Estrogen receptor beta 89.24% 98.35%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.34% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.85% 94.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 85.09% 95.78%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.84% 99.15%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.04% 91.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.61% 94.45%
CHEMBL4208 P20618 Proteasome component C5 83.12% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.69% 95.89%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.13% 94.80%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 81.36% 80.78%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.44% 95.50%

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.
Allium ursinum

Cross-Links

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PubChem 74978053
LOTUS LTS0068407
wikiData Q105270508