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5-hydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6S)-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 5c401e92-93c8-4ddd-b08c-752a41777f72
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 5-hydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H36O16/c1-11-18(32)21(35)23(37)29(43-11)42-10-16-19(33)22(36)24(38)30(45-16)46-28-26(40-3)20(34)17-14(31)9-15(44-25(17)27(28)41-4)12-5-7-13(39-2)8-6-12/h5-9,11,16,18-19,21-24,29-30,32-38H,10H2,1-4H3/t11-,16+,18-,19+,21+,22-,23-,24+,29+,30-/m0/s1
InChI Key PAOUJIVFERPFRF-QRLVZTGASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H36O16
Molecular Weight 652.60 g/mol
Exact Mass 652.20033506 g/mol
Topological Polar Surface Area (TPSA) 233.00 Ų
XlogP -0.50
Atomic LogP (AlogP) -0.78
H-Bond Acceptor 16
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 5-hydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6S)-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 - 0.4796 47.96%
Caco-2 - 0.8698 86.98%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.6680 66.80%
OATP2B1 inhibitior - 0.5752 57.52%
OATP1B1 inhibitior - 0.3531 35.31%
OATP1B3 inhibitior + 0.9137 91.37%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8514 85.14%
P-glycoprotein inhibitior - 0.5457 54.57%
P-glycoprotein substrate + 0.5185 51.85%
CYP3A4 substrate + 0.6263 62.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8527 85.27%
CYP3A4 inhibition - 0.9310 93.10%
CYP2C9 inhibition - 0.9351 93.51%
CYP2C19 inhibition - 0.9301 93.01%
CYP2D6 inhibition - 0.9356 93.56%
CYP1A2 inhibition - 0.9113 91.13%
CYP2C8 inhibition + 0.6843 68.43%
CYP inhibitory promiscuity - 0.6965 69.65%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6809 68.09%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9252 92.52%
Skin irritation - 0.8382 83.82%
Skin corrosion - 0.9635 96.35%
Ames mutagenesis - 0.5564 55.64%
Human Ether-a-go-go-Related Gene inhibition + 0.7241 72.41%
Micronuclear + 0.7192 71.92%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.9454 94.54%
Respiratory toxicity - 0.6333 63.33%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity - 0.9544 95.44%
Acute Oral Toxicity (c) III 0.6850 68.50%
Estrogen receptor binding + 0.8136 81.36%
Androgen receptor binding + 0.6509 65.09%
Thyroid receptor binding + 0.5579 55.79%
Glucocorticoid receptor binding + 0.6634 66.34%
Aromatase binding + 0.5954 59.54%
PPAR gamma + 0.6853 68.53%
Honey bee toxicity - 0.7838 78.38%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.8533 85.33%

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 99.68% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 98.00% 94.00%
CHEMBL2581 P07339 Cathepsin D 96.60% 98.95%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 95.94% 83.57%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.52% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.31% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.99% 99.15%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.73% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 92.00% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.66% 95.56%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 89.87% 81.11%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.57% 86.92%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.00% 99.17%
CHEMBL1907 P15144 Aminopeptidase N 86.41% 93.31%
CHEMBL1951 P21397 Monoamine oxidase A 86.16% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.62% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.22% 96.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.80% 95.89%
CHEMBL4208 P20618 Proteasome component C5 82.09% 90.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 82.06% 95.64%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.80% 96.00%

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.
Lysionotus pauciflorus

Cross-Links

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PubChem 162848134
LOTUS LTS0268022
wikiData Q105204649