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5-Hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[4-(3,4,5-trihydroxy-6-methyloxan-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 fe4379f4-b501-429d-83ee-17b3ba95ec52
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]chromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2=CC=C(C=C2)C3=C(C(=O)C4=C(C=C(C=C4O3)OC5C(C(C(C(O5)C)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2=CC=C(C=C2)C3=C(C(=O)C4=C(C=C(C=C4O3)OC5C(C(C(C(O5)C)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O
InChI InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(46-10)48-13-5-3-12(4-6-13)29-30(52-33-28(45)25(42)21(38)17(9-34)51-33)22(39)18-15(35)7-14(8-16(18)50-29)49-32-27(44)24(41)20(37)11(2)47-32/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3
InChI Key HBLKSDGSFSCNRO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H40O19
Molecular Weight 740.70 g/mol
Exact Mass 740.21637904 g/mol
Topological Polar Surface Area (TPSA) 304.00 Ų
XlogP -1.90
Atomic LogP (AlogP) -3.24
H-Bond Acceptor 19
H-Bond Donor 11
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-Hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[4-(3,4,5-trihydroxy-6-methyloxan-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 - 0.5000 50.00%
Caco-2 - 0.9020 90.20%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.6981 69.81%
OATP2B1 inhibitior - 0.5694 56.94%
OATP1B1 inhibitior + 0.9291 92.91%
OATP1B3 inhibitior + 0.9477 94.77%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8615 86.15%
P-glycoprotein inhibitior + 0.6195 61.95%
P-glycoprotein substrate - 0.6531 65.31%
CYP3A4 substrate + 0.6199 61.99%
CYP2C9 substrate - 0.6986 69.86%
CYP2D6 substrate - 0.8617 86.17%
CYP3A4 inhibition - 0.9100 91.00%
CYP2C9 inhibition - 0.9357 93.57%
CYP2C19 inhibition - 0.9406 94.06%
CYP2D6 inhibition - 0.9617 96.17%
CYP1A2 inhibition - 0.8781 87.81%
CYP2C8 inhibition + 0.7236 72.36%
CYP inhibitory promiscuity - 0.7096 70.96%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7308 73.08%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.8983 89.83%
Skin irritation - 0.8344 83.44%
Skin corrosion - 0.9632 96.32%
Ames mutagenesis + 0.5099 50.99%
Human Ether-a-go-go-Related Gene inhibition + 0.7729 77.29%
Micronuclear + 0.6533 65.33%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.9362 93.62%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.8814 88.14%
Acute Oral Toxicity (c) III 0.6105 61.05%
Estrogen receptor binding + 0.7526 75.26%
Androgen receptor binding + 0.6264 62.64%
Thyroid receptor binding - 0.4897 48.97%
Glucocorticoid receptor binding + 0.5646 56.46%
Aromatase binding + 0.5334 53.34%
PPAR gamma + 0.6929 69.29%
Honey bee toxicity - 0.7789 77.89%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5750 57.50%
Fish aquatic toxicity + 0.8583 85.83%

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 99.39% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.52% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 96.86% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.75% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.58% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.16% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.36% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 92.32% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.08% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.45% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.08% 96.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.90% 86.92%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.81% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.69% 95.56%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 86.06% 95.78%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 85.51% 95.64%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.29% 97.36%
CHEMBL4208 P20618 Proteasome component C5 82.50% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.54% 95.89%
CHEMBL220 P22303 Acetylcholinesterase 80.51% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.14% 90.71%

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.
Hippocrepis emerus subsp. emerus

Cross-Links

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PubChem 74978024
LOTUS LTS0228519
wikiData Q105025362