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[3-[4,5-Dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)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 8e193e49-c23d-435e-bfdc-5f221cfd66b7
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name [3-[4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C55H60O29/c1-72-29-13-22(14-30(73-2)39(29)63)5-11-36(61)76-21-35-49(82-54-51(44(68)41(65)33(19-56)78-54)81-37(62)12-6-23-15-31(74-3)40(64)32(16-23)75-4)46(70)47(71)53(80-35)84-52-45(69)42(66)34(20-57)79-55(52)83-50-43(67)38-27(60)17-26(59)18-28(38)77-48(50)24-7-9-25(58)10-8-24/h5-18,33-35,41-42,44-47,49,51-60,63-66,68-71H,19-21H2,1-4H3
InChI Key ZPWIQRPHNUHHCS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C55H60O29
Molecular Weight 1185.00 g/mol
Exact Mass 1184.32202587 g/mol
Topological Polar Surface Area (TPSA) 434.00 Ų
XlogP 1.50
Atomic LogP (AlogP) -0.62
H-Bond Acceptor 29
H-Bond Donor 13
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-[4,5-Dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)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 - 0.5284 52.84%
Caco-2 - 0.8613 86.13%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.4963 49.63%
OATP2B1 inhibitior - 0.8611 86.11%
OATP1B1 inhibitior + 0.8280 82.80%
OATP1B3 inhibitior + 0.9721 97.21%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7697 76.97%
P-glycoprotein inhibitior + 0.7420 74.20%
P-glycoprotein substrate + 0.6566 65.66%
CYP3A4 substrate + 0.7146 71.46%
CYP2C9 substrate - 0.8144 81.44%
CYP2D6 substrate - 0.8660 86.60%
CYP3A4 inhibition - 0.9320 93.20%
CYP2C9 inhibition - 0.8977 89.77%
CYP2C19 inhibition - 0.9209 92.09%
CYP2D6 inhibition - 0.9517 95.17%
CYP1A2 inhibition - 0.9398 93.98%
CYP2C8 inhibition + 0.8910 89.10%
CYP inhibitory promiscuity - 0.7831 78.31%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6541 65.41%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.8979 89.79%
Skin irritation - 0.8479 84.79%
Skin corrosion - 0.9548 95.48%
Ames mutagenesis - 0.5337 53.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7026 70.26%
Micronuclear + 0.6333 63.33%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.8995 89.95%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.9667 96.67%
Acute Oral Toxicity (c) III 0.6211 62.11%
Estrogen receptor binding + 0.7456 74.56%
Androgen receptor binding + 0.6986 69.86%
Thyroid receptor binding + 0.5881 58.81%
Glucocorticoid receptor binding + 0.6462 64.62%
Aromatase binding + 0.6280 62.80%
PPAR gamma + 0.7563 75.63%
Honey bee toxicity - 0.6513 65.13%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9012 90.12%

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 99.51% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 99.02% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.37% 86.33%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 96.36% 95.64%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.55% 96.00%
CHEMBL3194 P02766 Transthyretin 95.46% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.03% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.54% 95.56%
CHEMBL2581 P07339 Cathepsin D 93.15% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.57% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 92.03% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.17% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.54% 94.45%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.30% 86.92%
CHEMBL1951 P21397 Monoamine oxidase A 86.55% 91.49%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.69% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 84.17% 92.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.84% 85.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.69% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.03% 97.09%
CHEMBL2002 P12268 Inosine-5'-monophosphate dehydrogenase 2 81.19% 98.21%
CHEMBL4208 P20618 Proteasome component C5 80.85% 90.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 74978001
LOTUS LTS0209495
wikiData Q105381274