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5,7-dihydroxy-2-[3-hydroxy-4-[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyphenyl]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 6f3a21e6-36b0-4b58-8d80-508d350663b7
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
IUPAC Name 5,7-dihydroxy-2-[3-hydroxy-4-[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyphenyl]chromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H30O16/c1-9-20(33)22(35)24(37)26(39-9)41-25-23(36)21(34)18(8-28)43-27(25,38)42-15-3-2-10(4-12(15)30)16-7-14(32)19-13(31)5-11(29)6-17(19)40-16/h2-7,9,18,20-26,28-31,33-38H,8H2,1H3/t9?,18?,20-,21+,22-,23?,24?,25-,26-,27-/m0/s1
InChI Key LQSMCJIWJYQNBD-JNXIOCFWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H30O16
Molecular Weight 610.50 g/mol
Exact Mass 610.15338487 g/mol
Topological Polar Surface Area (TPSA) 266.00 Ų
XlogP -1.40
Atomic LogP (AlogP) -2.07
H-Bond Acceptor 16
H-Bond Donor 10
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5,7-dihydroxy-2-[3-hydroxy-4-[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyphenyl]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 - 0.5099 50.99%
Caco-2 - 0.8940 89.40%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.7493 74.93%
OATP2B1 inhibitior - 0.5663 56.63%
OATP1B1 inhibitior + 0.9007 90.07%
OATP1B3 inhibitior + 0.9504 95.04%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.7420 74.20%
P-glycoprotein inhibitior - 0.5899 58.99%
P-glycoprotein substrate + 0.6514 65.14%
CYP3A4 substrate + 0.6468 64.68%
CYP2C9 substrate - 0.6795 67.95%
CYP2D6 substrate - 0.8604 86.04%
CYP3A4 inhibition - 0.9329 93.29%
CYP2C9 inhibition - 0.9046 90.46%
CYP2C19 inhibition - 0.8496 84.96%
CYP2D6 inhibition - 0.9510 95.10%
CYP1A2 inhibition - 0.8620 86.20%
CYP2C8 inhibition + 0.8231 82.31%
CYP inhibitory promiscuity - 0.7870 78.70%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6638 66.38%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9250 92.50%
Skin irritation - 0.8144 81.44%
Skin corrosion - 0.9521 95.21%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7965 79.65%
Micronuclear + 0.6333 63.33%
Hepatotoxicity - 0.8000 80.00%
skin sensitisation - 0.9138 91.38%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.7538 75.38%
Acute Oral Toxicity (c) III 0.5553 55.53%
Estrogen receptor binding + 0.7880 78.80%
Androgen receptor binding + 0.6722 67.22%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.5468 54.68%
Aromatase binding + 0.6529 65.29%
PPAR gamma + 0.7708 77.08%
Honey bee toxicity - 0.7130 71.30%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6699 66.99%
Fish aquatic toxicity + 0.8646 86.46%

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 98.84% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.92% 94.00%
CHEMBL2581 P07339 Cathepsin D 97.59% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.22% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.96% 86.33%
CHEMBL3194 P02766 Transthyretin 93.06% 90.71%
CHEMBL1951 P21397 Monoamine oxidase A 92.56% 91.49%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 92.54% 96.21%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 91.10% 95.78%
CHEMBL1937 Q92769 Histone deacetylase 2 89.32% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.37% 95.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.89% 86.92%
CHEMBL3401 O75469 Pregnane X receptor 87.36% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.19% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.33% 85.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.17% 90.71%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 85.03% 81.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.35% 97.36%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 83.42% 83.57%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.77% 95.89%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.34% 99.15%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.46% 97.09%
CHEMBL4530 P00488 Coagulation factor XIII 80.66% 96.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162991502
LOTUS LTS0262822
wikiData Q105155742