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3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-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 92e5a990-d069-490a-b0e8-4cf4dd4d151b
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES (Canonical) COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O
SMILES (Isomeric) COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O
InChI InChI=1S/C34H42O21/c1-49-14-4-10(2-3-12(14)38)30-20(31-32(27(46)23(42)16(7-35)52-31)55-34-29(48)26(45)22(41)18(9-37)54-34)24(43)19-13(39)5-11(6-15(19)51-30)50-33-28(47)25(44)21(40)17(8-36)53-33/h2-6,16-18,21-23,25-29,31-42,44-48H,7-9H2,1H3
InChI Key COBLDKHPVPAILF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H42O21
Molecular Weight 786.70 g/mol
Exact Mass 786.22185834 g/mol
Topological Polar Surface Area (TPSA) 345.00 Ų
XlogP -3.20
Atomic LogP (AlogP) -4.60
H-Bond Acceptor 21
H-Bond Donor 13
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-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-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 - 0.5457 54.57%
Caco-2 - 0.9091 90.91%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.5961 59.61%
OATP2B1 inhibitior - 0.8520 85.20%
OATP1B1 inhibitior + 0.9172 91.72%
OATP1B3 inhibitior + 0.9786 97.86%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7013 70.13%
P-glycoprotein inhibitior + 0.5842 58.42%
P-glycoprotein substrate - 0.5835 58.35%
CYP3A4 substrate + 0.6602 66.02%
CYP2C9 substrate - 0.8389 83.89%
CYP2D6 substrate - 0.8501 85.01%
CYP3A4 inhibition - 0.9437 94.37%
CYP2C9 inhibition - 0.9060 90.60%
CYP2C19 inhibition - 0.8926 89.26%
CYP2D6 inhibition - 0.9515 95.15%
CYP1A2 inhibition - 0.9150 91.50%
CYP2C8 inhibition + 0.8236 82.36%
CYP inhibitory promiscuity - 0.7142 71.42%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6642 66.42%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9103 91.03%
Skin irritation - 0.8320 83.20%
Skin corrosion - 0.9606 96.06%
Ames mutagenesis + 0.5407 54.07%
Human Ether-a-go-go-Related Gene inhibition + 0.7825 78.25%
Micronuclear + 0.6533 65.33%
Hepatotoxicity - 0.7466 74.66%
skin sensitisation - 0.9324 93.24%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.7751 77.51%
Acute Oral Toxicity (c) III 0.6678 66.78%
Estrogen receptor binding + 0.8307 83.07%
Androgen receptor binding + 0.6584 65.84%
Thyroid receptor binding - 0.5093 50.93%
Glucocorticoid receptor binding - 0.5292 52.92%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7192 71.92%
Honey bee toxicity - 0.7245 72.45%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.6698 66.98%

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 99.31% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.30% 94.00%
CHEMBL2581 P07339 Cathepsin D 96.37% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.58% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.54% 89.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 93.96% 96.21%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.52% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.45% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.80% 99.15%
CHEMBL1951 P21397 Monoamine oxidase A 91.77% 91.49%
CHEMBL3401 O75469 Pregnane X receptor 90.63% 94.73%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.44% 86.92%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.39% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.85% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.55% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.03% 85.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.70% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.28% 97.14%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.08% 97.36%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.46% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.76% 97.09%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.18% 95.78%
CHEMBL4208 P20618 Proteasome component C5 82.11% 90.00%

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 162844094
LOTUS LTS0187524
wikiData Q104966658