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7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-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 b08d3316-0c3f-455e-bc0d-ae1da4d02007
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H52O24/c1-13-25(45)29(49)33(53)37(57-13)56-12-23-28(48)32(52)35(64-40-36(31(51)27(47)22(11-42)61-40)63-38-34(54)30(50)26(46)21(10-41)60-38)39(62-23)58-16-7-17(43)24-18(44)9-19(59-20(24)8-16)14-3-5-15(55-2)6-4-14/h3-9,13,21-23,25-43,45-54H,10-12H2,1-2H3/t13-,21+,22+,23+,25-,26+,27+,28+,29+,30-,31-,32-,33+,34+,35+,36+,37+,38-,39+,40-/m0/s1
InChI Key CHKISICUUFEQQP-WCKBVOABSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H52O24
Molecular Weight 916.80 g/mol
Exact Mass 916.28485252 g/mol
Topological Polar Surface Area (TPSA) 372.00 Ų
XlogP -3.60
Atomic LogP (AlogP) -5.15
H-Bond Acceptor 24
H-Bond Donor 13
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-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 - 0.6104 61.04%
Caco-2 - 0.8812 88.12%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.6400 64.00%
OATP2B1 inhibitior - 0.8614 86.14%
OATP1B1 inhibitior + 0.9012 90.12%
OATP1B3 inhibitior + 0.9734 97.34%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8207 82.07%
P-glycoprotein inhibitior + 0.6008 60.08%
P-glycoprotein substrate + 0.6474 64.74%
CYP3A4 substrate + 0.6377 63.77%
CYP2C9 substrate - 0.8740 87.40%
CYP2D6 substrate - 0.8547 85.47%
CYP3A4 inhibition - 0.9278 92.78%
CYP2C9 inhibition - 0.9320 93.20%
CYP2C19 inhibition - 0.9270 92.70%
CYP2D6 inhibition - 0.9468 94.68%
CYP1A2 inhibition - 0.9405 94.05%
CYP2C8 inhibition + 0.7011 70.11%
CYP inhibitory promiscuity - 0.7366 73.66%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6597 65.97%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9081 90.81%
Skin irritation - 0.8448 84.48%
Skin corrosion - 0.9649 96.49%
Ames mutagenesis - 0.6064 60.64%
Human Ether-a-go-go-Related Gene inhibition + 0.7896 78.96%
Micronuclear + 0.6333 63.33%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.9392 93.92%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.9384 93.84%
Acute Oral Toxicity (c) III 0.7328 73.28%
Estrogen receptor binding + 0.8277 82.77%
Androgen receptor binding + 0.6219 62.19%
Thyroid receptor binding + 0.5197 51.97%
Glucocorticoid receptor binding + 0.5496 54.96%
Aromatase binding + 0.5322 53.22%
PPAR gamma + 0.7408 74.08%
Honey bee toxicity - 0.6914 69.14%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.6532 65.32%

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 99.74% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.66% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 98.03% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.67% 85.14%
CHEMBL2581 P07339 Cathepsin D 96.00% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.45% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.38% 86.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 94.36% 86.92%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.27% 99.15%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.50% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.75% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 90.35% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.87% 97.09%
CHEMBL1907 P15144 Aminopeptidase N 88.21% 93.31%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.56% 96.09%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 87.44% 81.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.20% 99.17%
CHEMBL3194 P02766 Transthyretin 84.83% 90.71%
CHEMBL4208 P20618 Proteasome component C5 83.15% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.05% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.96% 95.89%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 81.56% 83.57%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.01% 96.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.50% 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.
Dracocephalum ruyschiana

Cross-Links

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PubChem 71718288
NPASS NPC311850