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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-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-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 ecf7d690-5fa0-44ca-9f3f-a1f1432604c3
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-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-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)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)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/C39H50O24/c1-10-21(44)26(49)29(52)36(56-10)55-9-19-24(47)28(51)35(63-38-31(54)33(23(46)12(3)58-38)61-37-30(53)27(50)22(45)11(2)57-37)39(60-19)62-34-25(48)20-17(43)7-14(40)8-18(20)59-32(34)13-4-5-15(41)16(42)6-13/h4-8,10-12,19,21-24,26-31,33,35-47,49-54H,9H2,1-3H3
InChI Key PUWAWADAGTXNEQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H50O24
Molecular Weight 902.80 g/mol
Exact Mass 902.26920246 g/mol
Topological Polar Surface Area (TPSA) 383.00 Ų
XlogP -3.50
Atomic LogP (AlogP) -3.98
H-Bond Acceptor 24
H-Bond Donor 14
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-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-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 - 0.8937 89.37%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7333 73.33%
OATP2B1 inhibitior - 0.5773 57.73%
OATP1B1 inhibitior + 0.9029 90.29%
OATP1B3 inhibitior + 0.8633 86.33%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.6759 67.59%
P-glycoprotein inhibitior + 0.6066 60.66%
P-glycoprotein substrate + 0.6021 60.21%
CYP3A4 substrate + 0.6731 67.31%
CYP2C9 substrate - 0.7038 70.38%
CYP2D6 substrate - 0.8611 86.11%
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 + 0.8628 86.28%
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 - 0.9033 90.33%
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 + 0.7210 72.10%
Micronuclear + 0.6992 69.92%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.9406 94.06%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity - 0.9404 94.04%
Acute Oral Toxicity (c) III 0.6398 63.98%
Estrogen receptor binding + 0.8048 80.48%
Androgen receptor binding + 0.6456 64.56%
Thyroid receptor binding + 0.5460 54.60%
Glucocorticoid receptor binding + 0.5622 56.22%
Aromatase binding + 0.5558 55.58%
PPAR gamma + 0.7432 74.32%
Honey bee toxicity - 0.7194 71.94%
Biodegradation - 0.7500 75.00%
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 99.66% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.39% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.94% 89.00%
CHEMBL2581 P07339 Cathepsin D 97.06% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.02% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 93.77% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.56% 94.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 91.15% 95.64%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.40% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.59% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.48% 99.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.40% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.03% 95.56%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 85.02% 80.78%
CHEMBL3194 P02766 Transthyretin 83.63% 90.71%
CHEMBL4208 P20618 Proteasome component C5 83.01% 90.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 81.32% 95.78%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.16% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.49% 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.
Mildbraediodendron excelsum

Cross-Links

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PubChem 163021465
LOTUS LTS0165681
wikiData Q105215315