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2-[3,5-Dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-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 38f163e1-3d49-454a-a37a-d8e60e1e4597
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 2-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-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)OC)OC6C(C(C(C(O6)CO)O)O)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)OC)OC6C(C(C(C(O6)CO)O)O)O)OC)O)O)O
InChI InChI=1S/C35H44O22/c1-10-20(39)24(43)27(46)33(51-10)57-32-23(42)19-13(38)6-12(52-34-28(47)25(44)21(40)17(8-36)54-34)7-14(19)53-30(32)11-4-15(49-2)31(16(5-11)50-3)56-35-29(48)26(45)22(41)18(9-37)55-35/h4-7,10,17-18,20-22,24-29,33-41,43-48H,8-9H2,1-3H3
InChI Key RCBJOAANHRHYNB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H44O22
Molecular Weight 816.70 g/mol
Exact Mass 816.23242303 g/mol
Topological Polar Surface Area (TPSA) 343.00 Ų
XlogP -2.50
Atomic LogP (AlogP) -4.25
H-Bond Acceptor 22
H-Bond Donor 12
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[3,5-Dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-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 - 0.5613 56.13%
Caco-2 - 0.8948 89.48%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5797 57.97%
OATP2B1 inhibitior - 0.5741 57.41%
OATP1B1 inhibitior + 0.9193 91.93%
OATP1B3 inhibitior + 0.9642 96.42%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8244 82.44%
P-glycoprotein inhibitior + 0.6497 64.97%
P-glycoprotein substrate - 0.5131 51.31%
CYP3A4 substrate + 0.6239 62.39%
CYP2C9 substrate - 0.8740 87.40%
CYP2D6 substrate - 0.8547 85.47%
CYP3A4 inhibition - 0.9607 96.07%
CYP2C9 inhibition - 0.9318 93.18%
CYP2C19 inhibition - 0.9294 92.94%
CYP2D6 inhibition - 0.9608 96.08%
CYP1A2 inhibition - 0.9319 93.19%
CYP2C8 inhibition + 0.7056 70.56%
CYP inhibitory promiscuity - 0.7425 74.25%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6863 68.63%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9093 90.93%
Skin irritation - 0.8525 85.25%
Skin corrosion - 0.9638 96.38%
Ames mutagenesis + 0.5299 52.99%
Human Ether-a-go-go-Related Gene inhibition + 0.7296 72.96%
Micronuclear + 0.6333 63.33%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.9360 93.60%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.8344 83.44%
Acute Oral Toxicity (c) III 0.7015 70.15%
Estrogen receptor binding + 0.7719 77.19%
Androgen receptor binding + 0.5452 54.52%
Thyroid receptor binding + 0.5250 52.50%
Glucocorticoid receptor binding + 0.6033 60.33%
Aromatase binding + 0.5326 53.26%
PPAR gamma + 0.7164 71.64%
Honey bee toxicity - 0.7253 72.53%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5949 59.49%
Fish aquatic toxicity + 0.7238 72.38%

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 99.01% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.93% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.77% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.70% 94.00%
CHEMBL2581 P07339 Cathepsin D 94.75% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.47% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.10% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.55% 99.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.80% 97.36%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.24% 86.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.91% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 88.81% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.97% 99.15%
CHEMBL1951 P21397 Monoamine oxidase A 84.65% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.43% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.78% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.67% 96.00%
CHEMBL4208 P20618 Proteasome component C5 81.35% 90.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.27% 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.
Embelia keniensis

Cross-Links

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PubChem 162847990
LOTUS LTS0024632
wikiData Q105233487