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3-[3-[3,5-Dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-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 697f69c3-20cf-465c-b4b8-19f838ff662f
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name 3-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)C)O)OC7C(C(C(C(O7)C)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)C)O)OC7C(C(C(C(O7)C)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C39H50O23/c1-11-21(43)26(48)29(51)36(55-11)54-10-19-24(46)28(50)35(62-38-31(53)33(23(45)13(3)57-38)60-37-30(52)27(49)22(44)12(2)56-37)39(59-19)61-34-25(47)20-17(42)8-16(41)9-18(20)58-32(34)14-4-6-15(40)7-5-14/h4-9,11-13,19,21-24,26-31,33,35-46,48-53H,10H2,1-3H3
InChI Key UANSQOJCSUVDIF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H50O23
Molecular Weight 886.80 g/mol
Exact Mass 886.27428784 g/mol
Topological Polar Surface Area (TPSA) 363.00 Ų
XlogP -3.10
Atomic LogP (AlogP) -3.69
H-Bond Acceptor 23
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 3-[3-[3,5-Dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-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 - 0.4626 46.26%
Caco-2 - 0.8959 89.59%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7333 73.33%
OATP2B1 inhibitior - 0.5778 57.78%
OATP1B1 inhibitior + 0.8732 87.32%
OATP1B3 inhibitior + 0.8633 86.33%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7226 72.26%
P-glycoprotein inhibitior + 0.5894 58.94%
P-glycoprotein substrate + 0.6340 63.40%
CYP3A4 substrate + 0.6667 66.67%
CYP2C9 substrate - 0.7354 73.54%
CYP2D6 substrate - 0.8607 86.07%
CYP3A4 inhibition - 0.9434 94.34%
CYP2C9 inhibition - 0.9397 93.97%
CYP2C19 inhibition - 0.9370 93.70%
CYP2D6 inhibition - 0.9564 95.64%
CYP1A2 inhibition - 0.8627 86.27%
CYP2C8 inhibition + 0.8359 83.59%
CYP inhibitory promiscuity - 0.6877 68.77%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6893 68.93%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9041 90.41%
Skin irritation - 0.8390 83.90%
Skin corrosion - 0.9651 96.51%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6778 67.78%
Micronuclear + 0.6992 69.92%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.9406 94.06%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity - 0.9192 91.92%
Acute Oral Toxicity (c) III 0.6398 63.98%
Estrogen receptor binding + 0.8042 80.42%
Androgen receptor binding + 0.6509 65.09%
Thyroid receptor binding + 0.5532 55.32%
Glucocorticoid receptor binding + 0.5659 56.59%
Aromatase binding + 0.5528 55.28%
PPAR gamma + 0.7411 74.11%
Honey bee toxicity - 0.7405 74.05%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5050 50.50%
Fish aquatic toxicity + 0.9208 92.08%

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 99.42% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.97% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.80% 89.00%
CHEMBL2581 P07339 Cathepsin D 97.50% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.62% 86.33%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 96.25% 95.64%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.33% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 93.77% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.05% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.67% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.67% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.52% 97.36%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.38% 99.15%
CHEMBL3194 P02766 Transthyretin 84.08% 90.71%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 83.26% 95.78%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.46% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.23% 95.89%
CHEMBL4208 P20618 Proteasome component C5 81.23% 90.00%
CHEMBL242 Q92731 Estrogen receptor beta 80.39% 98.35%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.29% 90.71%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.13% 94.80%

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.
Mildbraediodendron excelsum

Cross-Links

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PubChem 162992644
LOTUS LTS0093738
wikiData Q105268936