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5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]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 32fd7e56-d785-42d6-b04f-bcf0cf4f1a9d
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)OC[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C33H40O20/c1-10-19(37)23(41)26(44)31(49-10)47-8-16-20(38)24(42)27(45)32(51-16)48-9-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-14(36)6-13(35)7-15(18)50-29(30)11-2-4-12(34)5-3-11/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16-,17-,19-,20-,21+,23+,24+,25+,26+,27-,28-,31-,32-,33+/m0/s1
InChI Key FDCQKWPSJZNODX-KIRCKWRKSA-N
Popularity 0 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 -3.10
Atomic LogP (AlogP) -3.57
H-Bond Acceptor 20
H-Bond Donor 12
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]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 - 0.5000 50.00%
Caco-2 - 0.8960 89.60%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7307 73.07%
OATP2B1 inhibitior - 0.7179 71.79%
OATP1B1 inhibitior + 0.8718 87.18%
OATP1B3 inhibitior + 0.9430 94.30%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.5742 57.42%
P-glycoprotein inhibitior + 0.5712 57.12%
P-glycoprotein substrate + 0.5349 53.49%
CYP3A4 substrate + 0.6300 63.00%
CYP2C9 substrate - 0.7354 73.54%
CYP2D6 substrate - 0.8607 86.07%
CYP3A4 inhibition - 0.9512 95.12%
CYP2C9 inhibition - 0.8983 89.83%
CYP2C19 inhibition - 0.8740 87.40%
CYP2D6 inhibition - 0.9543 95.43%
CYP1A2 inhibition - 0.8815 88.15%
CYP2C8 inhibition + 0.8448 84.48%
CYP inhibitory promiscuity - 0.6644 66.44%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6387 63.87%
Eye corrosion - 0.9924 99.24%
Eye irritation - 0.9033 90.33%
Skin irritation - 0.8310 83.10%
Skin corrosion - 0.9605 96.05%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3795 37.95%
Micronuclear + 0.7033 70.33%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.9276 92.76%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.8673 86.73%
Acute Oral Toxicity (c) III 0.5910 59.10%
Estrogen receptor binding + 0.7841 78.41%
Androgen receptor binding + 0.6243 62.43%
Thyroid receptor binding + 0.5182 51.82%
Glucocorticoid receptor binding + 0.6277 62.77%
Aromatase binding + 0.5923 59.23%
PPAR gamma + 0.7250 72.50%
Honey bee toxicity - 0.7978 79.78%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5450 54.50%
Fish aquatic toxicity + 0.8824 88.24%

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 99.24% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.97% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.49% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 96.17% 91.49%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 96.06% 95.64%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.01% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.94% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 94.10% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.61% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.46% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.02% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.67% 95.56%
CHEMBL3194 P02766 Transthyretin 85.36% 90.71%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 83.57% 95.78%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.27% 95.89%
CHEMBL242 Q92731 Estrogen receptor beta 82.02% 98.35%

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.
Albizia lebbeck

Cross-Links

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PubChem 163037350
LOTUS LTS0062675
wikiData Q104993515