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3-[3-[3,5-Dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-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 87ab5860-1d4d-4b08-b1d9-a30cac6171fb
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-trihydroxyoxan-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(CO7)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(CO7)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C38H48O23/c1-11-21(43)26(48)29(51)35(55-11)54-10-19-24(46)27(49)34(61-37-30(52)32(22(44)12(2)56-37)59-36-28(50)23(45)17(42)9-53-36)38(58-19)60-33-25(47)20-16(41)7-15(40)8-18(20)57-31(33)13-3-5-14(39)6-4-13/h3-8,11-12,17,19,21-24,26-30,32,34-46,48-52H,9-10H2,1-2H3
InChI Key ALGKOJZNIQBASA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H48O23
Molecular Weight 872.80 g/mol
Exact Mass 872.25863777 g/mol
Topological Polar Surface Area (TPSA) 363.00 Ų
XlogP -3.60
Atomic LogP (AlogP) -4.08
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-trihydroxyoxan-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 + 0.5541 55.41%
Caco-2 - 0.8977 89.77%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6616 66.16%
OATP2B1 inhibitior - 0.7180 71.80%
OATP1B1 inhibitior + 0.8651 86.51%
OATP1B3 inhibitior + 0.9174 91.74%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7472 74.72%
P-glycoprotein inhibitior + 0.5749 57.49%
P-glycoprotein substrate + 0.7104 71.04%
CYP3A4 substrate + 0.6941 69.41%
CYP2C9 substrate - 0.7354 73.54%
CYP2D6 substrate - 0.8607 86.07%
CYP3A4 inhibition - 0.9282 92.82%
CYP2C9 inhibition - 0.9518 95.18%
CYP2C19 inhibition - 0.9401 94.01%
CYP2D6 inhibition - 0.9452 94.52%
CYP1A2 inhibition - 0.9084 90.84%
CYP2C8 inhibition + 0.8159 81.59%
CYP inhibitory promiscuity - 0.8257 82.57%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6749 67.49%
Eye corrosion - 0.9931 99.31%
Eye irritation - 0.9054 90.54%
Skin irritation - 0.8381 83.81%
Skin corrosion - 0.9599 95.99%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7214 72.14%
Micronuclear + 0.7033 70.33%
Hepatotoxicity - 0.5851 58.51%
skin sensitisation - 0.9250 92.50%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.9713 97.13%
Acute Oral Toxicity (c) III 0.6803 68.03%
Estrogen receptor binding + 0.8142 81.42%
Androgen receptor binding + 0.6350 63.50%
Thyroid receptor binding + 0.5212 52.12%
Glucocorticoid receptor binding - 0.4734 47.34%
Aromatase binding + 0.5601 56.01%
PPAR gamma + 0.7450 74.50%
Honey bee toxicity - 0.7216 72.16%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5350 53.50%
Fish aquatic toxicity + 0.8641 86.41%

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 99.70% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.85% 91.49%
CHEMBL2581 P07339 Cathepsin D 98.12% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.07% 89.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 96.86% 95.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.64% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.57% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.85% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 91.75% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.25% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.79% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.67% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.65% 97.09%
CHEMBL4208 P20618 Proteasome component C5 85.45% 90.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.40% 97.36%
CHEMBL1937 Q92769 Histone deacetylase 2 84.93% 94.75%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 84.48% 80.33%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 83.92% 95.78%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.90% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.61% 99.15%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 82.84% 93.10%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.72% 92.78%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.12% 95.89%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 85303304
LOTUS LTS0128439
wikiData Q104914111