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3-[4,5-Dihydroxy-5-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxy-6-[(2,3,5-trihydroxy-6-methyloxan-4-yl)oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-(2,3,5-trihydroxy-6-methyloxan-4-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 5d6e7ea3-d86e-4a9b-970b-17cec4124981
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name 3-[4,5-dihydroxy-5-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxy-6-[(2,3,5-trihydroxy-6-methyloxan-4-yl)oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-(2,3,5-trihydroxy-6-methyloxan-4-yl)oxychromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H52O25/c1-12-22(44)31(28(50)36(53)57-12)56-11-20-40(3,55)35(52)34(64-65-38-27(49)26(48)24(46)19(10-41)61-38)39(62-20)63-33-25(47)21-17(43)8-16(59-32-23(45)13(2)58-37(54)29(32)51)9-18(21)60-30(33)14-4-6-15(42)7-5-14/h4-9,12-13,19-20,22-24,26-29,31-32,34-39,41-46,48-55H,10-11H2,1-3H3
InChI Key QELPHTVQAGSVNU-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H52O25
Molecular Weight 932.80 g/mol
Exact Mass 932.27976714 g/mol
Topological Polar Surface Area (TPSA) 393.00 Ų
XlogP -3.60
Atomic LogP (AlogP) -4.75
H-Bond Acceptor 25
H-Bond Donor 14
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[4,5-Dihydroxy-5-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxy-6-[(2,3,5-trihydroxy-6-methyloxan-4-yl)oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-(2,3,5-trihydroxy-6-methyloxan-4-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 + 0.6674 66.74%
Caco-2 - 0.8894 88.94%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6454 64.54%
OATP2B1 inhibitior - 0.8615 86.15%
OATP1B1 inhibitior + 0.8546 85.46%
OATP1B3 inhibitior + 0.9378 93.78%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9210 92.10%
P-glycoprotein inhibitior + 0.6711 67.11%
P-glycoprotein substrate + 0.6743 67.43%
CYP3A4 substrate + 0.7054 70.54%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8554 85.54%
CYP3A4 inhibition - 0.9521 95.21%
CYP2C9 inhibition - 0.9208 92.08%
CYP2C19 inhibition - 0.8967 89.67%
CYP2D6 inhibition - 0.9516 95.16%
CYP1A2 inhibition - 0.8174 81.74%
CYP2C8 inhibition + 0.8015 80.15%
CYP inhibitory promiscuity - 0.8279 82.79%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6590 65.90%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9057 90.57%
Skin irritation - 0.8220 82.20%
Skin corrosion - 0.9483 94.83%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7729 77.29%
Micronuclear - 0.5167 51.67%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.9126 91.26%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.8655 86.55%
Acute Oral Toxicity (c) III 0.5778 57.78%
Estrogen receptor binding + 0.8143 81.43%
Androgen receptor binding + 0.6778 67.78%
Thyroid receptor binding + 0.5533 55.33%
Glucocorticoid receptor binding + 0.5840 58.40%
Aromatase binding + 0.5534 55.34%
PPAR gamma + 0.7527 75.27%
Honey bee toxicity - 0.6846 68.46%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9267 92.67%

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 99.82% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.03% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.91% 89.00%
CHEMBL2581 P07339 Cathepsin D 96.41% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.78% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.62% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.80% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.41% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 90.98% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.82% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.50% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.18% 95.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.94% 96.21%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.84% 99.15%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.03% 86.92%
CHEMBL242 Q92731 Estrogen receptor beta 86.78% 98.35%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 86.40% 95.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.29% 99.17%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 83.18% 95.78%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.50% 94.80%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.74% 93.10%

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.
Moringa oleifera

Cross-Links

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PubChem 163060740
LOTUS LTS0207164
wikiData Q105219285