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Bis[[6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-hydroxy-3-methylpentanedioate

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 d03213d3-1547-498e-89ba-decfeb57029b
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
IUPAC Name bis[[6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-hydroxy-3-methylpentanedioate
SMILES (Canonical) CC(CC(=O)OCC1C(C(C(C(O1)OC2=C(C=C(C=C2)C3=CC(=O)C4=C(C(=C(C(=C4O3)OC)O)OC)O)OC)O)O)O)(CC(=O)OCC5C(C(C(C(O5)OC6=C(C=C(C=C6)C7=CC(=O)C8=C(C(=C(C(=C8O7)OC)O)OC)O)OC)O)O)O)O
SMILES (Isomeric) CC(CC(=O)OCC1C(C(C(C(O1)OC2=C(C=C(C=C2)C3=CC(=O)C4=C(C(=C(C(=C4O3)OC)O)OC)O)OC)O)O)O)(CC(=O)OCC5C(C(C(C(O5)OC6=C(C=C(C=C6)C7=CC(=O)C8=C(C(=C(C(=C8O7)OC)O)OC)O)OC)O)O)O)O
InChI InChI=1S/C54H58O29/c1-54(69,16-32(57)76-18-30-36(59)40(63)42(65)52(82-30)80-24-10-8-20(12-28(24)70-2)26-14-22(55)34-38(61)48(72-4)44(67)50(74-6)46(34)78-26)17-33(58)77-19-31-37(60)41(64)43(66)53(83-31)81-25-11-9-21(13-29(25)71-3)27-15-23(56)35-39(62)49(73-5)45(68)51(75-7)47(35)79-27/h8-15,30-31,36-37,40-43,52-53,59-69H,16-19H2,1-7H3
InChI Key KQMPWSFGIXCJBS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H58O29
Molecular Weight 1171.00 g/mol
Exact Mass 1170.30637581 g/mol
Topological Polar Surface Area (TPSA) 420.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 0.80
H-Bond Acceptor 29
H-Bond Donor 11
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Bis[[6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-hydroxy-3-methylpentanedioate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5812 58.12%
Caco-2 - 0.8564 85.64%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5765 57.65%
OATP2B1 inhibitior - 0.8622 86.22%
OATP1B1 inhibitior + 0.7689 76.89%
OATP1B3 inhibitior + 0.9422 94.22%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7993 79.93%
P-glycoprotein inhibitior + 0.7439 74.39%
P-glycoprotein substrate + 0.5239 52.39%
CYP3A4 substrate + 0.6719 67.19%
CYP2C9 substrate - 0.6473 64.73%
CYP2D6 substrate - 0.8681 86.81%
CYP3A4 inhibition - 0.9098 90.98%
CYP2C9 inhibition - 0.9348 93.48%
CYP2C19 inhibition - 0.9137 91.37%
CYP2D6 inhibition - 0.9480 94.80%
CYP1A2 inhibition - 0.8802 88.02%
CYP2C8 inhibition + 0.8048 80.48%
CYP inhibitory promiscuity - 0.9494 94.94%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5929 59.29%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.8967 89.67%
Skin irritation - 0.8390 83.90%
Skin corrosion - 0.9494 94.94%
Ames mutagenesis - 0.5664 56.64%
Human Ether-a-go-go-Related Gene inhibition + 0.7451 74.51%
Micronuclear + 0.5900 59.00%
Hepatotoxicity - 0.7301 73.01%
skin sensitisation - 0.9142 91.42%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.9541 95.41%
Acute Oral Toxicity (c) III 0.6170 61.70%
Estrogen receptor binding + 0.6535 65.35%
Androgen receptor binding + 0.7259 72.59%
Thyroid receptor binding + 0.6594 65.94%
Glucocorticoid receptor binding + 0.7525 75.25%
Aromatase binding + 0.7187 71.87%
PPAR gamma + 0.7805 78.05%
Honey bee toxicity - 0.7782 77.82%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6749 67.49%
Fish aquatic toxicity + 0.9548 95.48%

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 97.87% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.84% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.09% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.94% 89.00%
CHEMBL2581 P07339 Cathepsin D 95.70% 98.95%
CHEMBL220 P22303 Acetylcholinesterase 94.01% 94.45%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 93.10% 86.92%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.03% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.64% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.32% 96.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.34% 96.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.56% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 83.74% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.97% 95.89%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 82.84% 95.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.53% 94.45%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.52% 96.90%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.08% 95.56%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.85% 97.33%
CHEMBL5255 O00206 Toll-like receptor 4 80.78% 92.50%

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.
Citrus medica

Cross-Links

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PubChem 162950443
LOTUS LTS0170951
wikiData Q105144621