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3-[4,5-Dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-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 fa7080a3-e57c-4fd4-9b61-e909d4744329
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-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)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)OC)OC6C(C(C(C(O6)CO)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)OC)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O
InChI InChI=1S/C34H42O20/c1-11-20(38)24(42)27(45)32(49-11)48-10-18-22(40)26(44)31(54-33-28(46)25(43)21(39)17(9-35)51-33)34(52-18)53-30-23(41)19-15(37)7-13(36)8-16(19)50-29(30)12-3-5-14(47-2)6-4-12/h3-8,11,17-18,20-22,24-28,31-40,42-46H,9-10H2,1-2H3
InChI Key DYZZIAIGKSRPMS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H42O20
Molecular Weight 770.70 g/mol
Exact Mass 770.22694372 g/mol
Topological Polar Surface Area (TPSA) 313.00 Ų
XlogP -2.20
Atomic LogP (AlogP) -3.27
H-Bond Acceptor 20
H-Bond Donor 11
Rotatable Bonds 10

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-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-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 - 0.5623 56.23%
Caco-2 - 0.9152 91.52%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.5984 59.84%
OATP2B1 inhibitior - 0.7172 71.72%
OATP1B1 inhibitior + 0.8666 86.66%
OATP1B3 inhibitior + 0.9748 97.48%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.6265 62.65%
P-glycoprotein inhibitior - 0.5371 53.71%
P-glycoprotein substrate + 0.6052 60.52%
CYP3A4 substrate + 0.6761 67.61%
CYP2C9 substrate - 0.8740 87.40%
CYP2D6 substrate - 0.8547 85.47%
CYP3A4 inhibition - 0.9284 92.84%
CYP2C9 inhibition - 0.9208 92.08%
CYP2C19 inhibition - 0.9124 91.24%
CYP2D6 inhibition - 0.9531 95.31%
CYP1A2 inhibition - 0.9232 92.32%
CYP2C8 inhibition + 0.7948 79.48%
CYP inhibitory promiscuity - 0.7113 71.13%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7032 70.32%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9149 91.49%
Skin irritation - 0.8442 84.42%
Skin corrosion - 0.9614 96.14%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7977 79.77%
Micronuclear + 0.6633 66.33%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.9340 93.40%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.8907 89.07%
Acute Oral Toxicity (c) III 0.7041 70.41%
Estrogen receptor binding + 0.8304 83.04%
Androgen receptor binding + 0.6082 60.82%
Thyroid receptor binding + 0.5275 52.75%
Glucocorticoid receptor binding + 0.5475 54.75%
Aromatase binding + 0.5547 55.47%
PPAR gamma + 0.7208 72.08%
Honey bee toxicity - 0.7311 73.11%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.7167 71.67%

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 99.74% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.29% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 96.93% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.54% 89.00%
CHEMBL2581 P07339 Cathepsin D 96.15% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.34% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.07% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.00% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.49% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.38% 99.17%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.79% 86.92%
CHEMBL3401 O75469 Pregnane X receptor 91.55% 94.73%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.85% 97.36%
CHEMBL4208 P20618 Proteasome component C5 89.42% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.30% 85.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.13% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.03% 97.09%
CHEMBL1907 P15144 Aminopeptidase N 83.17% 93.31%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 82.80% 95.64%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.70% 95.89%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 81.76% 81.11%
CHEMBL3194 P02766 Transthyretin 80.01% 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.
Dianthus caryophyllus

Cross-Links

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PubChem 74977602
LOTUS LTS0011331
wikiData Q104991669