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7-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dihydroxy-2-(4-methoxyphenyl)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 d3dd0536-1fba-42da-8f7d-adcf7674022d
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 7-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H32O15/c1-10-26(43-28-24(36)22(34)20(32)17(9-29)42-28)23(35)25(37)27(39-10)41-16-8-15-18(21(33)19(16)31)13(30)7-14(40-15)11-3-5-12(38-2)6-4-11/h3-8,10,17,20,22-29,31-37H,9H2,1-2H3/t10-,17+,20+,22-,23-,24+,25+,26-,27+,28-/m0/s1
InChI Key CHRDJRUJPDDTRH-KUQPPIBHSA-N
Popularity 0 references 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 -0.30
Atomic LogP (AlogP) -1.09
H-Bond Acceptor 15
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dihydroxy-2-(4-methoxyphenyl)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 - 0.5074 50.74%
Caco-2 - 0.8861 88.61%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.6238 62.38%
OATP2B1 inhibitior - 0.5695 56.95%
OATP1B1 inhibitior + 0.7470 74.70%
OATP1B3 inhibitior + 0.9678 96.78%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8422 84.22%
P-glycoprotein inhibitior - 0.6287 62.87%
P-glycoprotein substrate - 0.5134 51.34%
CYP3A4 substrate + 0.6523 65.23%
CYP2C9 substrate - 0.8575 85.75%
CYP2D6 substrate - 0.8554 85.54%
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 + 0.6593 65.93%
CYP inhibitory promiscuity - 0.7195 71.95%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7238 72.38%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9225 92.25%
Skin irritation - 0.8305 83.05%
Skin corrosion - 0.9609 96.09%
Ames mutagenesis + 0.5036 50.36%
Human Ether-a-go-go-Related Gene inhibition + 0.7351 73.51%
Micronuclear + 0.6733 67.33%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation - 0.9389 93.89%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.9404 94.04%
Acute Oral Toxicity (c) III 0.6799 67.99%
Estrogen receptor binding + 0.7965 79.65%
Androgen receptor binding + 0.7175 71.75%
Thyroid receptor binding + 0.5460 54.60%
Glucocorticoid receptor binding + 0.6111 61.11%
Aromatase binding + 0.5344 53.44%
PPAR gamma + 0.6717 67.17%
Honey bee toxicity - 0.6784 67.84%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6100 61.00%
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 99.54% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.96% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 98.24% 94.00%
CHEMBL2581 P07339 Cathepsin D 97.54% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.06% 86.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 94.99% 86.92%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.21% 89.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 92.31% 96.21%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.86% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.73% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.18% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.17% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.46% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.00% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 86.81% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.59% 99.15%
CHEMBL1951 P21397 Monoamine oxidase A 85.26% 91.49%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 84.05% 81.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.56% 90.71%
CHEMBL4208 P20618 Proteasome component C5 83.00% 90.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.37% 96.00%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 81.45% 83.57%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.95% 97.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.30% 95.50%

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.
Linaria aeruginea

Cross-Links

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PubChem 162922536
LOTUS LTS0193862
wikiData Q104959153