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3-[4-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]-5-hydroxy-7-methoxychromen-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 90b3e313-d20d-42c4-ae19-c9edad7a699e
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides
IUPAC Name 3-[4-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]-5-hydroxy-7-methoxychromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H32O15/c1-37-13-6-15(30)20-18(7-13)39-8-14(21(20)31)12-3-4-16(17(5-12)38-2)42-26-24(34)23(33)22(32)19(43-26)9-40-27-25(35)28(36,10-29)11-41-27/h3-8,19,22-27,29-30,32-36H,9-11H2,1-2H3
InChI Key XJIVHUCLIXWULJ-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H32O15
Molecular Weight 608.50 g/mol
Exact Mass 608.17412031 g/mol
Topological Polar Surface Area (TPSA) 223.00 Ų
XlogP -0.60
Atomic LogP (AlogP) -1.17
H-Bond Acceptor 15
H-Bond Donor 7
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[4-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]-5-hydroxy-7-methoxychromen-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 + 0.6887 68.87%
Caco-2 - 0.8909 89.09%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6723 67.23%
OATP2B1 inhibitior - 0.7189 71.89%
OATP1B1 inhibitior + 0.9057 90.57%
OATP1B3 inhibitior + 0.9577 95.77%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7243 72.43%
P-glycoprotein inhibitior - 0.4416 44.16%
P-glycoprotein substrate + 0.5339 53.39%
CYP3A4 substrate + 0.6914 69.14%
CYP2C9 substrate - 0.8407 84.07%
CYP2D6 substrate - 0.8539 85.39%
CYP3A4 inhibition - 0.8528 85.28%
CYP2C9 inhibition - 0.9101 91.01%
CYP2C19 inhibition - 0.8532 85.32%
CYP2D6 inhibition - 0.9176 91.76%
CYP1A2 inhibition - 0.9039 90.39%
CYP2C8 inhibition + 0.7847 78.47%
CYP inhibitory promiscuity - 0.8191 81.91%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6033 60.33%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9287 92.87%
Skin irritation - 0.8219 82.19%
Skin corrosion - 0.9504 95.04%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4949 49.49%
Micronuclear + 0.5874 58.74%
Hepatotoxicity - 0.5573 55.73%
skin sensitisation - 0.8758 87.58%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.6134 61.34%
Acute Oral Toxicity (c) III 0.6058 60.58%
Estrogen receptor binding + 0.8327 83.27%
Androgen receptor binding + 0.5881 58.81%
Thyroid receptor binding + 0.5290 52.90%
Glucocorticoid receptor binding + 0.5944 59.44%
Aromatase binding + 0.6459 64.59%
PPAR gamma + 0.7539 75.39%
Honey bee toxicity - 0.7355 73.55%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.8108 81.08%

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 98.40% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.72% 94.00%
CHEMBL2581 P07339 Cathepsin D 97.41% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.66% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.95% 95.56%
CHEMBL4302 P08183 P-glycoprotein 1 95.93% 92.98%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.94% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.37% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.19% 96.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 92.38% 86.92%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.24% 99.15%
CHEMBL5747 Q92793 CREB-binding protein 91.67% 95.12%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 91.11% 95.53%
CHEMBL220 P22303 Acetylcholinesterase 89.91% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.38% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.08% 95.89%
CHEMBL4208 P20618 Proteasome component C5 87.39% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.37% 85.14%
CHEMBL226 P30542 Adenosine A1 receptor 87.07% 95.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.72% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.08% 99.23%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 86.08% 95.78%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.03% 97.36%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.98% 97.28%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.46% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.41% 96.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.37% 95.83%
CHEMBL1937 Q92769 Histone deacetylase 2 82.81% 94.75%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.24% 96.21%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 81.19% 92.38%
CHEMBL1907 P15144 Aminopeptidase N 81.16% 93.31%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.74% 96.67%

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.
Glycosmis pentaphylla

Cross-Links

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PubChem 45359800
LOTUS LTS0116604
wikiData Q105329004