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3-[4-[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-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 4dae774d-442b-4821-9c89-18a94d72241a
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides
IUPAC Name 3-[4-[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H28O13/c27-8-18-20(30)21(31)22(32)24(39-18)38-14-5-6-15-17(7-14)35-9-16(19(15)29)12-1-3-13(4-2-12)37-25-23(33)26(34,10-28)11-36-25/h1-7,9,18,20-25,27-28,30-34H,8,10-11H2/t18-,20+,21-,22+,23+,24+,25-,26+/m0/s1
InChI Key CLSSVAPYJUYEAY-WJAPLXOZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C26H28O13
Molecular Weight 548.50 g/mol
Exact Mass 548.15299094 g/mol
Topological Polar Surface Area (TPSA) 205.00 Ų
XlogP -0.80
Atomic LogP (AlogP) -1.54
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[4-[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-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 + 0.6445 64.45%
Caco-2 - 0.9136 91.36%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6268 62.68%
OATP2B1 inhibitior - 0.6985 69.85%
OATP1B1 inhibitior + 0.9489 94.89%
OATP1B3 inhibitior + 0.9377 93.77%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7454 74.54%
P-glycoprotein inhibitior - 0.4474 44.74%
P-glycoprotein substrate - 0.8188 81.88%
CYP3A4 substrate + 0.6595 65.95%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8456 84.56%
CYP3A4 inhibition - 0.8434 84.34%
CYP2C9 inhibition - 0.9185 91.85%
CYP2C19 inhibition - 0.8482 84.82%
CYP2D6 inhibition - 0.8986 89.86%
CYP1A2 inhibition - 0.9073 90.73%
CYP2C8 inhibition + 0.5291 52.91%
CYP inhibitory promiscuity - 0.8029 80.29%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5523 55.23%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.9107 91.07%
Skin irritation - 0.8084 80.84%
Skin corrosion - 0.9520 95.20%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6488 64.88%
Micronuclear + 0.6733 67.33%
Hepatotoxicity - 0.5552 55.52%
skin sensitisation - 0.8757 87.57%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.5750 57.50%
Acute Oral Toxicity (c) III 0.5556 55.56%
Estrogen receptor binding + 0.8142 81.42%
Androgen receptor binding + 0.7000 70.00%
Thyroid receptor binding + 0.5716 57.16%
Glucocorticoid receptor binding + 0.6126 61.26%
Aromatase binding + 0.6569 65.69%
PPAR gamma + 0.8043 80.43%
Honey bee toxicity - 0.7241 72.41%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6050 60.50%
Fish aquatic toxicity + 0.7847 78.47%

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 99.49% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.62% 89.00%
CHEMBL2581 P07339 Cathepsin D 95.75% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.14% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.46% 94.00%
CHEMBL226 P30542 Adenosine A1 receptor 93.01% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.00% 95.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.48% 86.92%
CHEMBL4302 P08183 P-glycoprotein 1 89.11% 92.98%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.81% 94.45%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 87.59% 95.83%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.38% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.14% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.80% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.30% 97.28%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 84.26% 80.33%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 83.69% 95.53%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.20% 99.15%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.79% 99.23%
CHEMBL220 P22303 Acetylcholinesterase 81.21% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.54% 96.21%

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.
There are no matching plants.

Cross-Links

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PubChem 162941554
LOTUS LTS0237016
wikiData Q104963920