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3-[4,5-Dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)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 a521f66f-316d-4c7a-9dc6-409f2c17bef2
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name 3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)COC6C(C(C(CO6)O)O)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)COC6C(C(C(CO6)O)O)O)O)O)O)O)O
InChI InChI=1S/C33H40O20/c1-10-20(38)24(42)27(45)32(49-10)53-30-25(43)22(40)18(9-48-31-26(44)21(39)15(37)8-47-31)51-33(30)52-29-23(41)19-14(36)6-12(34)7-17(19)50-28(29)11-3-4-13(35)16(5-11)46-2/h3-7,10,15,18,20-22,24-27,30-40,42-45H,8-9H2,1-2H3
InChI Key DTFNGDAWYXYODA-UHFFFAOYSA-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) 313.00 Ų
XlogP -2.50
Atomic LogP (AlogP) -2.92
H-Bond Acceptor 20
H-Bond Donor 11
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[4,5-Dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)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 + 0.5735 57.35%
Caco-2 - 0.9144 91.44%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.6488 64.88%
OATP2B1 inhibitior - 0.7201 72.01%
OATP1B1 inhibitior + 0.8905 89.05%
OATP1B3 inhibitior + 0.9504 95.04%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7216 72.16%
P-glycoprotein inhibitior - 0.5246 52.46%
P-glycoprotein substrate + 0.7030 70.30%
CYP3A4 substrate + 0.6924 69.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8527 85.27%
CYP3A4 inhibition - 0.9232 92.32%
CYP2C9 inhibition - 0.9458 94.58%
CYP2C19 inhibition - 0.9169 91.69%
CYP2D6 inhibition - 0.9187 91.87%
CYP1A2 inhibition - 0.9107 91.07%
CYP2C8 inhibition + 0.8310 83.10%
CYP inhibitory promiscuity - 0.8651 86.51%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7048 70.48%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9129 91.29%
Skin irritation - 0.8405 84.05%
Skin corrosion - 0.9611 96.11%
Ames mutagenesis - 0.5728 57.28%
Human Ether-a-go-go-Related Gene inhibition + 0.7050 70.50%
Micronuclear + 0.6274 62.74%
Hepatotoxicity - 0.5726 57.26%
skin sensitisation - 0.9213 92.13%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.9789 97.89%
Acute Oral Toxicity (c) III 0.7026 70.26%
Estrogen receptor binding + 0.8453 84.53%
Androgen receptor binding + 0.5586 55.86%
Thyroid receptor binding + 0.5300 53.00%
Glucocorticoid receptor binding + 0.5890 58.90%
Aromatase binding + 0.5506 55.06%
PPAR gamma + 0.7329 73.29%
Honey bee toxicity - 0.7050 70.50%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8488 84.88%

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 99.68% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.96% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.10% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 96.86% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.57% 86.33%
CHEMBL2581 P07339 Cathepsin D 96.41% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.98% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.72% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.93% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.67% 85.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.56% 99.15%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.13% 97.36%
CHEMBL4208 P20618 Proteasome component C5 87.26% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 86.90% 94.73%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 85.94% 95.64%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.51% 90.71%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 83.54% 95.53%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.13% 97.09%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 83.10% 95.78%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.83% 96.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.39% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.44% 94.45%

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.
Primula daonensis

Cross-Links

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PubChem 162977981
LOTUS LTS0046360
wikiData Q104988359