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5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-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 b3696a3d-4558-42b5-9479-7e722df381d9
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O
InChI InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)44-26-20(34)17-13(31)6-11(41-28-24(38)22(36)19(33)16(8-29)43-28)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3
InChI Key UWQOGHWNWIJMNI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H32O16
Molecular Weight 624.50 g/mol
Exact Mass 624.16903493 g/mol
Topological Polar Surface Area (TPSA) 255.00 Ų
XlogP -0.60
Atomic LogP (AlogP) -1.74
H-Bond Acceptor 16
H-Bond Donor 9
Rotatable Bonds 7

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)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-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 - 0.5074 50.74%
Caco-2 - 0.9136 91.36%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6238 62.38%
OATP2B1 inhibitior - 0.5694 56.94%
OATP1B1 inhibitior + 0.9306 93.06%
OATP1B3 inhibitior + 0.9678 96.78%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.6682 66.82%
P-glycoprotein inhibitior - 0.5325 53.25%
P-glycoprotein substrate - 0.5335 53.35%
CYP3A4 substrate + 0.6295 62.95%
CYP2C9 substrate - 0.8740 87.40%
CYP2D6 substrate - 0.8547 85.47%
CYP3A4 inhibition - 0.8862 88.62%
CYP2C9 inhibition - 0.9258 92.58%
CYP2C19 inhibition - 0.9329 93.29%
CYP2D6 inhibition - 0.9457 94.57%
CYP1A2 inhibition - 0.9089 90.89%
CYP2C8 inhibition + 0.8065 80.65%
CYP inhibitory promiscuity - 0.7195 71.95%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7238 72.38%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9022 90.22%
Skin irritation - 0.8305 83.05%
Skin corrosion - 0.9609 96.09%
Ames mutagenesis - 0.6429 64.29%
Human Ether-a-go-go-Related Gene inhibition + 0.6929 69.29%
Micronuclear + 0.6733 67.33%
Hepatotoxicity - 0.7198 71.98%
skin sensitisation - 0.9389 93.89%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.8983 89.83%
Acute Oral Toxicity (c) III 0.6799 67.99%
Estrogen receptor binding + 0.7573 75.73%
Androgen receptor binding - 0.4838 48.38%
Thyroid receptor binding + 0.5184 51.84%
Glucocorticoid receptor binding + 0.6257 62.57%
Aromatase binding - 0.4940 49.40%
PPAR gamma + 0.7058 70.58%
Honey bee toxicity - 0.7499 74.99%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5749 57.49%
Fish aquatic toxicity + 0.7522 75.22%

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 99.26% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.39% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.63% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.59% 86.33%
CHEMBL2581 P07339 Cathepsin D 95.54% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.04% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.91% 85.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.62% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.09% 99.17%
CHEMBL1951 P21397 Monoamine oxidase A 91.96% 91.49%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.79% 86.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.67% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 88.04% 94.73%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.73% 97.36%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.54% 96.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 85.29% 95.78%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.06% 97.09%
CHEMBL3194 P02766 Transthyretin 81.29% 90.71%
CHEMBL4208 P20618 Proteasome component C5 81.15% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.75% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.75% 96.21%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.24% 90.71%

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.
Farsetia aegyptia
Sedum album

Cross-Links

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PubChem 14353471
LOTUS LTS0087365
wikiData Q105280502