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5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-bis[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-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 ea05ccc1-151f-444f-98e4-81ffe3ade678
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-bis[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O
SMILES (Isomeric) C[C@@H]1[C@H]([C@@H]([C@@H](C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4[C@H]([C@H]([C@@H]([C@H](O4)C)O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O
InChI InChI=1S/C28H32O15/c1-9-18(31)21(34)23(36)27(39-9)41-12-7-14(30)17-16(8-12)42-25(11-4-5-13(29)15(6-11)38-3)26(20(17)33)43-28-24(37)22(35)19(32)10(2)40-28/h4-10,18-19,21-24,27-32,34-37H,1-3H3/t9-,10-,18-,19-,21+,22+,23+,24+,27?,28?/m1/s1
InChI Key UNMZJSVCTCKOEC-XGIMAFHCSA-N
Popularity 1 reference 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) 234.00 Ų
XlogP -0.10
Atomic LogP (AlogP) -0.71
H-Bond Acceptor 15
H-Bond Donor 8
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-bis[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-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 + 0.7908 79.08%
Caco-2 - 0.8919 89.19%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6385 63.85%
OATP2B1 inhibitior + 0.5723 57.23%
OATP1B1 inhibitior + 0.9488 94.88%
OATP1B3 inhibitior + 0.8712 87.12%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8577 85.77%
P-glycoprotein inhibitior - 0.4683 46.83%
P-glycoprotein substrate - 0.6088 60.88%
CYP3A4 substrate + 0.6179 61.79%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8527 85.27%
CYP3A4 inhibition - 0.7793 77.93%
CYP2C9 inhibition - 0.9748 97.48%
CYP2C19 inhibition - 0.9206 92.06%
CYP2D6 inhibition - 0.9240 92.40%
CYP1A2 inhibition - 0.7894 78.94%
CYP2C8 inhibition + 0.8404 84.04%
CYP inhibitory promiscuity - 0.6067 60.67%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5397 53.97%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.8936 89.36%
Skin irritation - 0.7365 73.65%
Skin corrosion - 0.9558 95.58%
Ames mutagenesis - 0.6029 60.29%
Human Ether-a-go-go-Related Gene inhibition - 0.3993 39.93%
Micronuclear + 0.8800 88.00%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.9317 93.17%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.8446 84.46%
Acute Oral Toxicity (c) II 0.4554 45.54%
Estrogen receptor binding + 0.7329 73.29%
Androgen receptor binding + 0.5775 57.75%
Thyroid receptor binding + 0.5319 53.19%
Glucocorticoid receptor binding + 0.6546 65.46%
Aromatase binding - 0.5265 52.65%
PPAR gamma + 0.6839 68.39%
Honey bee toxicity - 0.7820 78.20%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5251 52.51%
Fish aquatic toxicity + 0.9209 92.09%

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 98.80% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.14% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.10% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 95.91% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.28% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.62% 85.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.01% 99.15%
CHEMBL2581 P07339 Cathepsin D 93.56% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.90% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.77% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.51% 99.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.24% 97.36%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 87.79% 95.78%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.12% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 86.77% 94.73%
CHEMBL3194 P02766 Transthyretin 85.08% 90.71%
CHEMBL4208 P20618 Proteasome component C5 83.74% 90.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.95% 92.94%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 81.44% 95.53%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.37% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.14% 95.89%

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 162951468
LOTUS LTS0080334
wikiData Q105276058