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7-[(2S,3S,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-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)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 60bbb086-ea88-4fff-aa55-55b1d32b910a
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 7-[(2S,3S,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-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H40O20/c34-8-18-22(40)25(43)28(46)31(49-18)52-30-27(45)24(42)20(10-36)51-33(30)53-29-26(44)23(41)19(9-35)50-32(29)47-13-5-14(38)21-15(39)7-16(48-17(21)6-13)11-1-3-12(37)4-2-11/h1-7,18-20,22-38,40-46H,8-10H2/t18-,19-,20-,22-,23-,24-,25+,26+,27+,28-,29+,30-,31+,32-,33+/m1/s1
InChI Key BBASQFOHFSQHNF-RSSRKEFGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H40O20
Molecular Weight 756.70 g/mol
Exact Mass 756.21129366 g/mol
Topological Polar Surface Area (TPSA) 324.00 Ų
XlogP -3.30
Atomic LogP (AlogP) -4.30
H-Bond Acceptor 20
H-Bond Donor 12
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-[(2S,3S,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-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)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 - 0.6238 62.38%
Caco-2 - 0.8982 89.82%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Mitochondria 0.6259 62.59%
OATP2B1 inhibitior - 0.8453 84.53%
OATP1B1 inhibitior + 0.9494 94.94%
OATP1B3 inhibitior + 0.9578 95.78%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.6958 69.58%
P-glycoprotein inhibitior - 0.5064 50.64%
P-glycoprotein substrate - 0.7693 76.93%
CYP3A4 substrate + 0.6108 61.08%
CYP2C9 substrate - 0.6762 67.62%
CYP2D6 substrate - 0.8575 85.75%
CYP3A4 inhibition - 0.9399 93.99%
CYP2C9 inhibition - 0.9431 94.31%
CYP2C19 inhibition - 0.9201 92.01%
CYP2D6 inhibition - 0.9452 94.52%
CYP1A2 inhibition - 0.9283 92.83%
CYP2C8 inhibition + 0.6970 69.70%
CYP inhibitory promiscuity - 0.7667 76.67%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6368 63.68%
Eye corrosion - 0.9927 99.27%
Eye irritation - 0.9011 90.11%
Skin irritation - 0.8293 82.93%
Skin corrosion - 0.9710 97.10%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3662 36.62%
Micronuclear + 0.6033 60.33%
Hepatotoxicity - 0.8571 85.71%
skin sensitisation - 0.9266 92.66%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.8634 86.34%
Acute Oral Toxicity (c) IV 0.4161 41.61%
Estrogen receptor binding + 0.7747 77.47%
Androgen receptor binding + 0.6873 68.73%
Thyroid receptor binding - 0.5229 52.29%
Glucocorticoid receptor binding - 0.5448 54.48%
Aromatase binding + 0.6526 65.26%
PPAR gamma + 0.7220 72.20%
Honey bee toxicity - 0.6208 62.08%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5850 58.50%
Fish aquatic toxicity + 0.7469 74.69%

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 99.41% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.33% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.17% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 94.93% 91.49%
CHEMBL2581 P07339 Cathepsin D 94.73% 98.95%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 92.98% 83.57%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.93% 99.15%
CHEMBL3194 P02766 Transthyretin 91.95% 90.71%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.23% 86.92%
CHEMBL3401 O75469 Pregnane X receptor 88.82% 94.73%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.10% 96.21%
CHEMBL242 Q92731 Estrogen receptor beta 87.99% 98.35%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.60% 94.45%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 87.30% 95.78%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.39% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.85% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.45% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.41% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.59% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.99% 90.71%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.84% 97.28%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.65% 85.14%

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.
Leptostomum macrocarpum

Cross-Links

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PubChem 163067432
LOTUS LTS0208954
wikiData Q104922604