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Bis[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate

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 9901f95e-6bbc-484d-9c15-7cce9d31c969
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name bis[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate
SMILES (Canonical) COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)COC(=O)CC(=O)OCC5C(C(C(C(O5)OC6=CC(=C7C(=C6)OC(=CC7=O)C8=CC=C(C=C8)OC)O)O)O)O)O)O)O)O
SMILES (Isomeric) COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)COC(=O)CC(=O)OCC5C(C(C(C(O5)OC6=CC(=C7C(=C6)OC(=CC7=O)C8=CC=C(C=C8)OC)O)O)O)O)O)O)O)O
InChI InChI=1S/C47H44O22/c1-60-22-7-3-20(4-8-22)30-15-28(50)38-26(48)11-24(13-32(38)66-30)64-46-44(58)42(56)40(54)34(68-46)18-62-36(52)17-37(53)63-19-35-41(55)43(57)45(59)47(69-35)65-25-12-27(49)39-29(51)16-31(67-33(39)14-25)21-5-9-23(61-2)10-6-21/h3-16,34-35,40-49,54-59H,17-19H2,1-2H3
InChI Key IEINZRDJQQHBJL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H44O22
Molecular Weight 960.80 g/mol
Exact Mass 960.23242303 g/mol
Topological Polar Surface Area (TPSA) 322.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 1.21
H-Bond Acceptor 22
H-Bond Donor 8
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Bis[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6326 63.26%
Caco-2 - 0.8624 86.24%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7115 71.15%
OATP2B1 inhibitior - 0.8560 85.60%
OATP1B1 inhibitior + 0.9223 92.23%
OATP1B3 inhibitior + 0.9667 96.67%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9033 90.33%
P-glycoprotein inhibitior + 0.7436 74.36%
P-glycoprotein substrate - 0.6459 64.59%
CYP3A4 substrate + 0.6197 61.97%
CYP2C9 substrate - 0.6278 62.78%
CYP2D6 substrate - 0.8575 85.75%
CYP3A4 inhibition - 0.9027 90.27%
CYP2C9 inhibition - 0.8935 89.35%
CYP2C19 inhibition - 0.8783 87.83%
CYP2D6 inhibition - 0.9436 94.36%
CYP1A2 inhibition - 0.9389 93.89%
CYP2C8 inhibition + 0.7234 72.34%
CYP inhibitory promiscuity - 0.8278 82.78%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6126 61.26%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.8990 89.90%
Skin irritation - 0.8537 85.37%
Skin corrosion - 0.9563 95.63%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8081 80.81%
Micronuclear + 0.6859 68.59%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.9322 93.22%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.9105 91.05%
Acute Oral Toxicity (c) III 0.6975 69.75%
Estrogen receptor binding + 0.7778 77.78%
Androgen receptor binding + 0.7397 73.97%
Thyroid receptor binding + 0.5895 58.95%
Glucocorticoid receptor binding + 0.6724 67.24%
Aromatase binding + 0.5996 59.96%
PPAR gamma + 0.7477 74.77%
Honey bee toxicity - 0.8163 81.63%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.9218 92.18%

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 99.65% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.41% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.72% 94.00%
CHEMBL220 P22303 Acetylcholinesterase 95.00% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.31% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.00% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.86% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.15% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 90.30% 91.49%
CHEMBL3401 O75469 Pregnane X receptor 90.08% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.73% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.72% 95.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.34% 86.92%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.95% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.58% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.47% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.16% 94.45%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.96% 94.33%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 82.91% 95.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.23% 95.89%
CHEMBL4208 P20618 Proteasome component C5 81.67% 90.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 81.39% 81.11%
CHEMBL5255 O00206 Toll-like receptor 4 81.30% 92.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.24% 95.50%
CHEMBL5284 Q96RR4 CaM-kinase kinase beta 81.16% 89.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.69% 95.89%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.63% 94.00%

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.
Agastache rugosa

Cross-Links

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PubChem 73157035
LOTUS LTS0034075
wikiData Q105111792