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2-(3,4-Dihydroxy-5-methoxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]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 af378e9a-a888-484a-8abc-74356288b536
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H42O22/c1-9-19(38)24(43)27(46)32(51-9)50-8-17-22(41)26(45)29(48)34(55-17)56-31-23(42)18-12(36)5-11(52-33-28(47)25(44)21(40)16(7-35)54-33)6-14(18)53-30(31)10-3-13(37)20(39)15(4-10)49-2/h3-6,9,16-17,19,21-22,24-29,32-41,43-48H,7-8H2,1-2H3
InChI Key OKKLDYKZUSTYOZ-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H42O22
Molecular Weight 802.70 g/mol
Exact Mass 802.21677296 g/mol
Topological Polar Surface Area (TPSA) 354.00 Ų
XlogP -3.10
Atomic LogP (AlogP) -4.21
H-Bond Acceptor 22
H-Bond Donor 13
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(3,4-Dihydroxy-5-methoxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]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 - 0.5623 56.23%
Caco-2 - 0.9063 90.63%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5984 59.84%
OATP2B1 inhibitior - 0.7164 71.64%
OATP1B1 inhibitior + 0.8803 88.03%
OATP1B3 inhibitior + 0.9748 97.48%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7102 71.02%
P-glycoprotein inhibitior + 0.5809 58.09%
P-glycoprotein substrate + 0.6853 68.53%
CYP3A4 substrate + 0.6391 63.91%
CYP2C9 substrate - 0.8575 85.75%
CYP2D6 substrate - 0.8554 85.54%
CYP3A4 inhibition - 0.9284 92.84%
CYP2C9 inhibition - 0.9208 92.08%
CYP2C19 inhibition - 0.9124 91.24%
CYP2D6 inhibition - 0.9531 95.31%
CYP1A2 inhibition - 0.9232 92.32%
CYP2C8 inhibition + 0.7816 78.16%
CYP inhibitory promiscuity - 0.7113 71.13%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7032 70.32%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9079 90.79%
Skin irritation - 0.8442 84.42%
Skin corrosion - 0.9614 96.14%
Ames mutagenesis - 0.5264 52.64%
Human Ether-a-go-go-Related Gene inhibition + 0.7696 76.96%
Micronuclear + 0.6633 66.33%
Hepatotoxicity - 0.6573 65.73%
skin sensitisation - 0.9340 93.40%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.8723 87.23%
Acute Oral Toxicity (c) III 0.7041 70.41%
Estrogen receptor binding + 0.7882 78.82%
Androgen receptor binding + 0.5192 51.92%
Thyroid receptor binding + 0.5153 51.53%
Glucocorticoid receptor binding + 0.5456 54.56%
Aromatase binding + 0.5592 55.92%
PPAR gamma + 0.7204 72.04%
Honey bee toxicity - 0.7413 74.13%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5749 57.49%
Fish aquatic toxicity + 0.7167 71.67%

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 99.69% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.74% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.39% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.95% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.31% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.99% 86.33%
CHEMBL2581 P07339 Cathepsin D 94.42% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.94% 97.36%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.58% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 91.67% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.06% 99.15%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.47% 97.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.96% 86.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.81% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.74% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.70% 95.89%
CHEMBL3194 P02766 Transthyretin 84.51% 90.71%
CHEMBL1951 P21397 Monoamine oxidase A 83.26% 91.49%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 82.35% 95.64%
CHEMBL2424 Q04760 Glyoxalase I 81.74% 91.67%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.90% 92.62%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 80.64% 94.03%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.02% 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.
Lathyrus aphaca

Cross-Links

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PubChem 77916333
LOTUS LTS0135283
wikiData Q105193608