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[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-3-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 cfd0e7a2-c1c5-4be9-8c42-74196c6f2067
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)OC(=O)C)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)OC(=O)C)O)O
InChI InChI=1S/C31H36O16/c1-12-22(34)26(38)29(44-13(2)32)31(43-12)42-11-20-23(35)25(37)27(39)30(47-20)46-19-10-18-21(24(36)28(19)41-4)16(33)9-17(45-18)14-5-7-15(40-3)8-6-14/h5-10,12,20,22-23,25-27,29-31,34-39H,11H2,1-4H3/t12-,20+,22-,23-,25-,26+,27-,29-,30+,31+/m0/s1
InChI Key MGBQEYYOKCRLKS-IKJSBHOUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H36O16
Molecular Weight 664.60 g/mol
Exact Mass 664.20033506 g/mol
Topological Polar Surface Area (TPSA) 229.00 Ų
XlogP 0.10
Atomic LogP (AlogP) -0.22
H-Bond Acceptor 16
H-Bond Donor 6
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-3-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 - 0.5798 57.98%
Caco-2 - 0.8682 86.82%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6288 62.88%
OATP2B1 inhibitior + 0.5678 56.78%
OATP1B1 inhibitior - 0.6078 60.78%
OATP1B3 inhibitior + 0.9332 93.32%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8103 81.03%
P-glycoprotein inhibitior - 0.4504 45.04%
P-glycoprotein substrate + 0.6462 64.62%
CYP3A4 substrate + 0.6601 66.01%
CYP2C9 substrate - 0.8277 82.77%
CYP2D6 substrate - 0.8720 87.20%
CYP3A4 inhibition - 0.9367 93.67%
CYP2C9 inhibition - 0.9199 91.99%
CYP2C19 inhibition - 0.9471 94.71%
CYP2D6 inhibition - 0.9524 95.24%
CYP1A2 inhibition - 0.9340 93.40%
CYP2C8 inhibition + 0.7093 70.93%
CYP inhibitory promiscuity - 0.8338 83.38%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6854 68.54%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9230 92.30%
Skin irritation - 0.8534 85.34%
Skin corrosion - 0.9590 95.90%
Ames mutagenesis - 0.6164 61.64%
Human Ether-a-go-go-Related Gene inhibition + 0.7069 70.69%
Micronuclear + 0.7092 70.92%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.9437 94.37%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.9769 97.69%
Acute Oral Toxicity (c) III 0.6523 65.23%
Estrogen receptor binding + 0.8282 82.82%
Androgen receptor binding + 0.6422 64.22%
Thyroid receptor binding + 0.5380 53.80%
Glucocorticoid receptor binding + 0.7108 71.08%
Aromatase binding + 0.5855 58.55%
PPAR gamma + 0.7202 72.02%
Honey bee toxicity - 0.7582 75.82%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.7249 72.49%
Fish aquatic toxicity + 0.8939 89.39%

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 99.77% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.76% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.91% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.53% 89.00%
CHEMBL2581 P07339 Cathepsin D 95.38% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.17% 86.33%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 93.85% 81.11%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 93.40% 86.92%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.85% 96.09%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 91.17% 83.57%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.05% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.84% 99.17%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 89.95% 95.64%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.42% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.99% 95.56%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 86.97% 87.67%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.88% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 86.85% 94.73%
CHEMBL1951 P21397 Monoamine oxidase A 86.16% 91.49%
CHEMBL4208 P20618 Proteasome component C5 84.30% 90.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.28% 96.77%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.50% 96.00%

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 163020311
LOTUS LTS0068923
wikiData Q105163179