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5,7-dihydroxy-2-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 82a1d11b-55cb-4cd8-8510-39ab12ac58c3
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name 5,7-dihydroxy-2-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
SMILES (Canonical) C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O
SMILES (Isomeric) C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI InChI=1S/C33H40O21/c34-7-15-19(38)23(42)26(45)31(51-15)48-9-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-13(37)5-11(36)6-14(18)50-29(30)10-1-3-12(4-2-10)49-32-27(46)24(43)20(39)16(8-35)52-32/h1-6,15-17,19-21,23-28,31-40,42-47H,7-9H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,27-,28+,31-,32-,33+/m1/s1
InChI Key NLAWSKQGKDCPGP-ZRSCZDLFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H40O21
Molecular Weight 772.70 g/mol
Exact Mass 772.20620828 g/mol
Topological Polar Surface Area (TPSA) 345.00 Ų
XlogP -3.20
Atomic LogP (AlogP) -4.95
H-Bond Acceptor 21
H-Bond Donor 13
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5,7-dihydroxy-2-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 - 0.5736 57.36%
Caco-2 - 0.9097 90.97%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5848 58.48%
OATP2B1 inhibitior - 0.5708 57.08%
OATP1B1 inhibitior + 0.9082 90.82%
OATP1B3 inhibitior + 0.9434 94.34%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7000 70.00%
P-glycoprotein inhibitior + 0.5940 59.40%
P-glycoprotein substrate - 0.6890 68.90%
CYP3A4 substrate + 0.6345 63.45%
CYP2C9 substrate - 0.6762 67.62%
CYP2D6 substrate - 0.8575 85.75%
CYP3A4 inhibition - 0.9390 93.90%
CYP2C9 inhibition - 0.9315 93.15%
CYP2C19 inhibition - 0.9047 90.47%
CYP2D6 inhibition - 0.9458 94.58%
CYP1A2 inhibition - 0.9180 91.80%
CYP2C8 inhibition + 0.8241 82.41%
CYP inhibitory promiscuity - 0.7526 75.26%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6848 68.48%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.9015 90.15%
Skin irritation - 0.8255 82.55%
Skin corrosion - 0.9691 96.91%
Ames mutagenesis + 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7305 73.05%
Micronuclear + 0.6433 64.33%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.9132 91.32%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.7338 73.38%
Acute Oral Toxicity (c) IV 0.4763 47.63%
Estrogen receptor binding + 0.8013 80.13%
Androgen receptor binding + 0.6223 62.23%
Thyroid receptor binding - 0.4916 49.16%
Glucocorticoid receptor binding - 0.6157 61.57%
Aromatase binding + 0.5498 54.98%
PPAR gamma + 0.7301 73.01%
Honey bee toxicity - 0.7508 75.08%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5950 59.50%
Fish aquatic toxicity + 0.7958 79.58%

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%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.00% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.88% 94.00%
CHEMBL2581 P07339 Cathepsin D 95.06% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.18% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.85% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.79% 97.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.52% 86.92%
CHEMBL3401 O75469 Pregnane X receptor 90.49% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.47% 86.33%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 89.98% 95.64%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 87.37% 95.78%
CHEMBL3194 P02766 Transthyretin 86.90% 90.71%
CHEMBL220 P22303 Acetylcholinesterase 86.72% 94.45%
CHEMBL1929 P47989 Xanthine dehydrogenase 86.20% 96.12%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.12% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.52% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.07% 94.45%
CHEMBL4208 P20618 Proteasome component C5 83.13% 90.00%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 82.91% 83.57%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 81.26% 80.33%

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.
Asplenium incisum

Cross-Links

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PubChem 162821396
LOTUS LTS0194528
wikiData Q105181242