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[2-[4,5-Dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate

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 1ba9f6d9-a66c-4fc5-b352-f1da32a5ebef
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [2-[4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)OC(=O)C)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)OC(=O)C)O
InChI InChI=1S/C36H44O20/c1-13-25(41)32(51-14(2)38)31(47)35(50-13)56-33-29(45)27(43)23(12-49-34-30(46)28(44)26(42)22(11-37)54-34)55-36(33)52-17-8-18(39)24-19(40)10-20(53-21(24)9-17)15-4-6-16(48-3)7-5-15/h4-10,13,22-23,25-37,39,41-47H,11-12H2,1-3H3
InChI Key CQOUYNHJMDGOBI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H44O20
Molecular Weight 796.70 g/mol
Exact Mass 796.24259379 g/mol
Topological Polar Surface Area (TPSA) 299.00 Ų
XlogP -1.50
Atomic LogP (AlogP) -2.40
H-Bond Acceptor 20
H-Bond Donor 9
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[4,5-Dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6836 68.36%
Caco-2 - 0.8830 88.30%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.5848 58.48%
OATP2B1 inhibitior - 0.5739 57.39%
OATP1B1 inhibitior + 0.8820 88.20%
OATP1B3 inhibitior + 0.9640 96.40%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7239 72.39%
P-glycoprotein inhibitior + 0.5771 57.71%
P-glycoprotein substrate + 0.6705 67.05%
CYP3A4 substrate + 0.6682 66.82%
CYP2C9 substrate - 0.8246 82.46%
CYP2D6 substrate - 0.8713 87.13%
CYP3A4 inhibition - 0.9544 95.44%
CYP2C9 inhibition - 0.9290 92.90%
CYP2C19 inhibition - 0.9431 94.31%
CYP2D6 inhibition - 0.9620 96.20%
CYP1A2 inhibition - 0.9589 95.89%
CYP2C8 inhibition + 0.7159 71.59%
CYP inhibitory promiscuity - 0.8633 86.33%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6390 63.90%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9142 91.42%
Skin irritation - 0.8606 86.06%
Skin corrosion - 0.9623 96.23%
Ames mutagenesis - 0.5964 59.64%
Human Ether-a-go-go-Related Gene inhibition + 0.7388 73.88%
Micronuclear + 0.6233 62.33%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.9370 93.70%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.9025 90.25%
Acute Oral Toxicity (c) III 0.6827 68.27%
Estrogen receptor binding + 0.8098 80.98%
Androgen receptor binding + 0.5909 59.09%
Thyroid receptor binding - 0.4925 49.25%
Glucocorticoid receptor binding + 0.6480 64.80%
Aromatase binding + 0.5532 55.32%
PPAR gamma + 0.7140 71.40%
Honey bee toxicity - 0.6785 67.85%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.7414 74.14%

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 99.84% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.87% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 97.87% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.73% 94.00%
CHEMBL2581 P07339 Cathepsin D 97.02% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.62% 89.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 95.40% 81.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.98% 86.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 94.68% 86.92%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.65% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.75% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.40% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.74% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 89.66% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.43% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.40% 95.89%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 86.75% 87.67%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.19% 94.45%
CHEMBL1907 P15144 Aminopeptidase N 84.57% 93.31%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.59% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.04% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.56% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.54% 95.89%
CHEMBL3194 P02766 Transthyretin 80.95% 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.
Heliopsis buphthalmoides
Peganum harmala

Cross-Links

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PubChem 74977553
LOTUS LTS0204326
wikiData Q105282094