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[2-[3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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-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 e5c4f5a8-6fbd-424a-a356-86f639af484f
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-(hydroxymethyl)oxan-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-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
SMILES (Canonical) COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=C(C4=O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C7=CC=C(C=C7)O)O)CO)O)O
SMILES (Isomeric) COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=C(C4=O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C7=CC=C(C=C7)O)O)CO)O)O
InChI InChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)67-40-35(57)31(53)25(14-46)65-43(40)62-19-11-20(49)28-21(12-19)63-38(17-4-6-18(48)7-5-17)39(33(28)55)68-44-41(36(58)32(54)26(15-47)66-44)69-42-37(59)34(56)30(52)24(13-45)64-42/h3-12,24-26,30-32,34-37,40-49,51-54,56-59H,13-15H2,1-2H3
InChI Key HIEQDTNVQYDQKV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H50O25
Molecular Weight 978.90 g/mol
Exact Mass 978.26411708 g/mol
Topological Polar Surface Area (TPSA) 389.00 Ų
XlogP -0.40
Atomic LogP (AlogP) -2.96
H-Bond Acceptor 25
H-Bond Donor 13
Rotatable Bonds 15

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-(hydroxymethyl)oxan-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-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 - 0.5340 53.40%
Caco-2 - 0.8723 87.23%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.5166 51.66%
OATP2B1 inhibitior - 0.7196 71.96%
OATP1B1 inhibitior + 0.8763 87.63%
OATP1B3 inhibitior + 0.9824 98.24%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8651 86.51%
P-glycoprotein inhibitior + 0.7355 73.55%
P-glycoprotein substrate + 0.6075 60.75%
CYP3A4 substrate + 0.6967 69.67%
CYP2C9 substrate - 0.8144 81.44%
CYP2D6 substrate - 0.8660 86.60%
CYP3A4 inhibition - 0.9031 90.31%
CYP2C9 inhibition - 0.8732 87.32%
CYP2C19 inhibition - 0.8905 89.05%
CYP2D6 inhibition - 0.9452 94.52%
CYP1A2 inhibition - 0.9355 93.55%
CYP2C8 inhibition + 0.8710 87.10%
CYP inhibitory promiscuity - 0.7496 74.96%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6813 68.13%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9009 90.09%
Skin irritation - 0.8436 84.36%
Skin corrosion - 0.9515 95.15%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7531 75.31%
Micronuclear + 0.6633 66.33%
Hepatotoxicity - 0.7466 74.66%
skin sensitisation - 0.8927 89.27%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.9493 94.93%
Acute Oral Toxicity (c) III 0.6240 62.40%
Estrogen receptor binding + 0.7709 77.09%
Androgen receptor binding + 0.6556 65.56%
Thyroid receptor binding + 0.5826 58.26%
Glucocorticoid receptor binding + 0.6533 65.33%
Aromatase binding + 0.5356 53.56%
PPAR gamma + 0.7585 75.85%
Honey bee toxicity - 0.6672 66.72%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.8986 89.86%

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 99.68% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.65% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.31% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.18% 85.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.03% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.26% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.75% 95.56%
CHEMBL2581 P07339 Cathepsin D 93.21% 98.95%
CHEMBL3194 P02766 Transthyretin 93.05% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.04% 94.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 93.04% 95.64%
CHEMBL3401 O75469 Pregnane X receptor 91.86% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.41% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.21% 99.17%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.81% 86.92%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.72% 97.09%
CHEMBL1951 P21397 Monoamine oxidase A 86.67% 91.49%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.76% 94.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.82% 95.89%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.47% 99.15%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.04% 97.28%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.58% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.68% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.96% 97.36%

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.
Brassica napus

Cross-Links

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PubChem 163042631
LOTUS LTS0009596
wikiData Q105028809