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[5-Hydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxyoxan-2-yl]methoxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 ecb805da-3ef4-4186-8891-daf343ef02ba
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [5-hydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxyoxan-2-yl]methoxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H56O26/c1-17-30(54)34(58)37(61)46(66-17)68-23-13-24(52)29-25(14-23)69-42(20-6-10-22(51)11-7-20)43(33(29)57)73-48-39(63)36(60)32(56)27(71-48)16-65-45-40(64)44(74-47-38(62)35(59)31(55)26(15-49)70-47)41(18(2)67-45)72-28(53)12-5-19-3-8-21(50)9-4-19/h3-14,17-18,26-27,30-32,34-41,44-52,54-56,58-64H,15-16H2,1-2H3
InChI Key COSWDWIZHPOUKY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H56O26
Molecular Weight 1048.90 g/mol
Exact Mass 1048.30598189 g/mol
Topological Polar Surface Area (TPSA) 410.00 Ų
XlogP -1.50
Atomic LogP (AlogP) -3.10
H-Bond Acceptor 26
H-Bond Donor 14
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-Hydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxyoxan-2-yl]methoxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 - 0.5301 53.01%
Caco-2 - 0.8686 86.86%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.6044 60.44%
OATP2B1 inhibitior - 0.8585 85.85%
OATP1B1 inhibitior + 0.8671 86.71%
OATP1B3 inhibitior + 0.9764 97.64%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7718 77.18%
P-glycoprotein inhibitior + 0.7222 72.22%
P-glycoprotein substrate + 0.6851 68.51%
CYP3A4 substrate + 0.6979 69.79%
CYP2C9 substrate - 0.8173 81.73%
CYP2D6 substrate - 0.8760 87.60%
CYP3A4 inhibition - 0.9170 91.70%
CYP2C9 inhibition - 0.8841 88.41%
CYP2C19 inhibition - 0.9038 90.38%
CYP2D6 inhibition - 0.9555 95.55%
CYP1A2 inhibition - 0.9199 91.99%
CYP2C8 inhibition + 0.8374 83.74%
CYP inhibitory promiscuity - 0.7275 72.75%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6949 69.49%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.9003 90.03%
Skin irritation - 0.8468 84.68%
Skin corrosion - 0.9526 95.26%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7885 78.85%
Micronuclear + 0.6533 65.33%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.8902 89.02%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.9323 93.23%
Acute Oral Toxicity (c) III 0.5708 57.08%
Estrogen receptor binding + 0.7646 76.46%
Androgen receptor binding + 0.6375 63.75%
Thyroid receptor binding + 0.5701 57.01%
Glucocorticoid receptor binding + 0.6732 67.32%
Aromatase binding + 0.5694 56.94%
PPAR gamma + 0.7830 78.30%
Honey bee toxicity - 0.6583 65.83%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9464 94.64%

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 99.73% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.87% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 98.75% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.96% 86.33%
CHEMBL2581 P07339 Cathepsin D 96.53% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.00% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.55% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 92.32% 94.73%
CHEMBL242 Q92731 Estrogen receptor beta 91.50% 98.35%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.37% 86.92%
CHEMBL3194 P02766 Transthyretin 91.08% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.33% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.97% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.81% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.07% 85.14%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 88.71% 95.64%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.55% 94.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.67% 99.15%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.59% 97.36%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 84.99% 95.78%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.59% 91.71%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.18% 94.80%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.32% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.22% 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.
Aconitum anthora

Cross-Links

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PubChem 74333953
LOTUS LTS0021254
wikiData Q104967277