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[6-[2-[2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 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 bc369d53-5b17-40da-9bc8-d4e4d7114da1
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [6-[2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical) CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC(=C(C=C5)O)O)O)O)OC6C(C(C(C(O6)COC(=O)C=CC7=CC=C(C=C7)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC(=C(C=C5)O)O)O)O)OC6C(C(C(C(O6)COC(=O)C=CC7=CC=C(C=C7)O)O)O)O)O
InChI InChI=1S/C42H46O23/c1-15-28(49)38(64-41-35(56)33(54)30(51)25(63-41)14-58-26(48)9-4-16-2-6-18(44)7-3-16)36(57)42(59-15)60-19-11-22(47)27-23(12-19)61-37(17-5-8-20(45)21(46)10-17)39(31(27)52)65-40-34(55)32(53)29(50)24(13-43)62-40/h2-12,15,24-25,28-30,32-36,38,40-47,49-51,53-57H,13-14H2,1H3
InChI Key GIZUXLUTUNKVHX-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 -0.80
Atomic LogP (AlogP) -2.24
H-Bond Acceptor 23
H-Bond Donor 13
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[2-[2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 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 - 0.8757 87.57%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.6000 60.00%
OATP2B1 inhibitior - 0.8565 85.65%
OATP1B1 inhibitior + 0.8807 88.07%
OATP1B3 inhibitior + 0.9821 98.21%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7729 77.29%
P-glycoprotein inhibitior + 0.7049 70.49%
P-glycoprotein substrate + 0.6143 61.43%
CYP3A4 substrate + 0.6996 69.96%
CYP2C9 substrate - 0.8179 81.79%
CYP2D6 substrate - 0.8736 87.36%
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 + 0.8615 86.15%
CYP inhibitory promiscuity - 0.7318 73.18%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6612 66.12%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9027 90.27%
Skin irritation - 0.8395 83.95%
Skin corrosion - 0.9516 95.16%
Ames mutagenesis - 0.5737 57.37%
Human Ether-a-go-go-Related Gene inhibition + 0.8541 85.41%
Micronuclear + 0.6433 64.33%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.8908 89.08%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.9438 94.38%
Acute Oral Toxicity (c) III 0.5224 52.24%
Estrogen receptor binding + 0.7919 79.19%
Androgen receptor binding + 0.6544 65.44%
Thyroid receptor binding + 0.5313 53.13%
Glucocorticoid receptor binding + 0.6436 64.36%
Aromatase binding + 0.5785 57.85%
PPAR gamma + 0.7614 76.14%
Honey bee toxicity - 0.6698 66.98%
Biodegradation - 0.8250 82.50%
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
CHEMBL1951 P21397 Monoamine oxidase A 99.78% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.77% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.99% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.99% 86.33%
CHEMBL2581 P07339 Cathepsin D 94.93% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.33% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.96% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.72% 97.09%
CHEMBL3194 P02766 Transthyretin 91.44% 90.71%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 91.40% 95.64%
CHEMBL3401 O75469 Pregnane X receptor 90.99% 94.73%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 90.34% 80.78%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.18% 86.92%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.61% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.52% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.42% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.29% 94.45%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 84.73% 95.78%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.38% 94.80%
CHEMBL4208 P20618 Proteasome component C5 82.79% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.54% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.41% 85.14%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.45% 91.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.30% 90.71%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.56% 95.83%

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 burnatii

Cross-Links

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PubChem 162905417
LOTUS LTS0163927
wikiData Q105009300