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[2-[4,5-Dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-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 2ad5f1c4-88a5-402f-ae5d-bd2e6846bb09
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [2-[4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical) C1=CC(=CC=C1C=CC(=O)OC2C(C(C(OC2OC3C(C(C(OC3OC4=C(OC5=CC(=CC(=C5C4=O)O)OC6C(C(C(C(O6)CO)O)O)O)C7=CC=C(C=C7)O)CO)O)O)CO)O)O)O
SMILES (Isomeric) C1=CC(=CC=C1C=CC(=O)OC2C(C(C(OC2OC3C(C(C(OC3OC4=C(OC5=CC(=CC(=C5C4=O)O)OC6C(C(C(C(O6)CO)O)O)O)C7=CC=C(C=C7)O)CO)O)O)CO)O)O)O
InChI InChI=1S/C42H46O23/c43-13-23-28(50)32(54)35(57)40(60-23)58-20-11-21(48)27-22(12-20)59-36(17-4-8-19(47)9-5-17)37(31(27)53)64-42-39(34(56)30(52)25(15-45)62-42)65-41-38(33(55)29(51)24(14-44)61-41)63-26(49)10-3-16-1-6-18(46)7-2-16/h1-12,23-25,28-30,32-35,38-48,50-52,54-57H,13-15H2
InChI Key CSGSYHAZGDVQGA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H46O23
Molecular Weight 918.80 g/mol
Exact Mass 918.24298771 g/mol
Topological Polar Surface Area (TPSA) 371.00 Ų
XlogP -0.40
Atomic LogP (AlogP) -2.98
H-Bond Acceptor 23
H-Bond Donor 13
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[4,5-Dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-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 - 0.5570 55.70%
Caco-2 - 0.8859 88.59%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.5040 50.40%
OATP2B1 inhibitior - 0.7122 71.22%
OATP1B1 inhibitior + 0.8948 89.48%
OATP1B3 inhibitior + 0.9786 97.86%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8475 84.75%
P-glycoprotein inhibitior + 0.7026 70.26%
P-glycoprotein substrate - 0.5451 54.51%
CYP3A4 substrate + 0.6803 68.03%
CYP2C9 substrate - 0.8095 80.95%
CYP2D6 substrate - 0.8711 87.11%
CYP3A4 inhibition - 0.9209 92.09%
CYP2C9 inhibition - 0.8990 89.90%
CYP2C19 inhibition - 0.8708 87.08%
CYP2D6 inhibition - 0.9370 93.70%
CYP1A2 inhibition - 0.9325 93.25%
CYP2C8 inhibition + 0.8553 85.53%
CYP inhibitory promiscuity - 0.7843 78.43%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6850 68.50%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9017 90.17%
Skin irritation - 0.8335 83.35%
Skin corrosion - 0.9579 95.79%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7078 70.78%
Micronuclear + 0.6533 65.33%
Hepatotoxicity - 0.7696 76.96%
skin sensitisation - 0.8754 87.54%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.9332 93.32%
Acute Oral Toxicity (c) IV 0.4410 44.10%
Estrogen receptor binding + 0.7764 77.64%
Androgen receptor binding + 0.7050 70.50%
Thyroid receptor binding + 0.5440 54.40%
Glucocorticoid receptor binding + 0.5408 54.08%
Aromatase binding + 0.5369 53.69%
PPAR gamma + 0.7307 73.07%
Honey bee toxicity - 0.6574 65.74%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9324 93.24%

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 99.57% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.24% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 96.92% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.01% 86.33%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 94.95% 95.64%
CHEMBL3194 P02766 Transthyretin 94.41% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.37% 94.45%
CHEMBL2581 P07339 Cathepsin D 92.36% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.71% 99.17%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.47% 86.92%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.11% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.87% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 89.46% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.40% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.99% 99.15%
CHEMBL242 Q92731 Estrogen receptor beta 87.98% 98.35%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 87.57% 95.78%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.69% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.60% 94.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.19% 95.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.35% 97.28%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 83.14% 83.57%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.31% 91.71%
CHEMBL4208 P20618 Proteasome component C5 80.58% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.27% 95.89%

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 74978047
LOTUS LTS0208453
wikiData Q104969260