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2-[4-[4,5-Dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyphenyl]-3,5,7-trihydroxychromen-4-one

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 51122fa1-2241-467a-9543-857be71a227f
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
IUPAC Name 2-[4-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyphenyl]-3,5,7-trihydroxychromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC=C(C=C3)C4=C(C(=O)C5=C(C=C(C=C5O4)O)O)O)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC=C(C=C3)C4=C(C(=O)C5=C(C=C(C=C5O4)O)O)O)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O
InChI InChI=1S/C33H40O19/c1-10-19(36)23(40)27(44)31(47-10)46-9-17-21(38)25(42)30(52-32-28(45)24(41)20(37)11(2)48-32)33(51-17)49-14-5-3-12(4-6-14)29-26(43)22(39)18-15(35)7-13(34)8-16(18)50-29/h3-8,10-11,17,19-21,23-25,27-28,30-38,40-45H,9H2,1-2H3
InChI Key VIADJLOEQRQBSO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H40O19
Molecular Weight 740.70 g/mol
Exact Mass 740.21637904 g/mol
Topological Polar Surface Area (TPSA) 304.00 Ų
XlogP -2.00
Atomic LogP (AlogP) -2.54
H-Bond Acceptor 19
H-Bond Donor 11
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4-[4,5-Dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyphenyl]-3,5,7-trihydroxychromen-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4659 46.59%
Caco-2 - 0.8902 89.02%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7552 75.52%
OATP2B1 inhibitior - 0.7139 71.39%
OATP1B1 inhibitior + 0.8761 87.61%
OATP1B3 inhibitior + 0.9107 91.07%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.6099 60.99%
P-glycoprotein inhibitior - 0.4822 48.22%
P-glycoprotein substrate + 0.6278 62.78%
CYP3A4 substrate + 0.6744 67.44%
CYP2C9 substrate - 0.7354 73.54%
CYP2D6 substrate - 0.8607 86.07%
CYP3A4 inhibition - 0.8904 89.04%
CYP2C9 inhibition - 0.9134 91.34%
CYP2C19 inhibition - 0.9158 91.58%
CYP2D6 inhibition - 0.9500 95.00%
CYP1A2 inhibition - 0.8713 87.13%
CYP2C8 inhibition + 0.8473 84.73%
CYP inhibitory promiscuity - 0.6602 66.02%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7067 70.67%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9148 91.48%
Skin irritation - 0.8277 82.77%
Skin corrosion - 0.9610 96.10%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7279 72.79%
Micronuclear + 0.7292 72.92%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.9381 93.81%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity - 0.9566 95.66%
Acute Oral Toxicity (c) III 0.6245 62.45%
Estrogen receptor binding + 0.7838 78.38%
Androgen receptor binding + 0.5729 57.29%
Thyroid receptor binding + 0.5540 55.40%
Glucocorticoid receptor binding - 0.4713 47.13%
Aromatase binding + 0.5757 57.57%
PPAR gamma + 0.7261 72.61%
Honey bee toxicity - 0.7317 73.17%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5250 52.50%
Fish aquatic toxicity + 0.9179 91.79%

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%
CHEMBL1951 P21397 Monoamine oxidase A 99.43% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.84% 89.00%
CHEMBL2581 P07339 Cathepsin D 97.41% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.09% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.23% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 94.53% 94.73%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 94.02% 95.64%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.13% 97.36%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 91.77% 83.57%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.32% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.06% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.44% 96.09%
CHEMBL4208 P20618 Proteasome component C5 86.86% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.41% 95.56%
CHEMBL3194 P02766 Transthyretin 86.12% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.81% 95.89%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 85.67% 95.78%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 83.98% 81.11%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.20% 86.92%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.16% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.75% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.04% 99.23%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.99% 80.33%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.91% 94.42%
CHEMBL1907 P15144 Aminopeptidase N 80.23% 93.31%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.08% 95.71%

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 73822544
LOTUS LTS0065733
wikiData Q105286708