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5-hydroxy-7-methoxy-2-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,3R,4S,5S,6R)-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 8bf979a9-c02f-4fe3-af0b-66260f3ee527
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name 5-hydroxy-7-methoxy-2-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES (Canonical) COC1=CC(=C2C(=C1)OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)O
SMILES (Isomeric) COC1=CC(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O
InChI InChI=1S/C29H34O17/c1-40-11-6-12(32)18-15(7-11)42-26(27(21(18)35)46-29-25(39)23(37)20(34)17(9-31)45-29)10-3-4-13(14(5-10)41-2)43-28-24(38)22(36)19(33)16(8-30)44-28/h3-7,16-17,19-20,22-25,28-34,36-39H,8-9H2,1-2H3/t16-,17-,19-,20-,22+,23+,24-,25-,28-,29+/m1/s1
InChI Key HHVFGSHKCLQRAL-VZNIDZRDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H34O17
Molecular Weight 654.60 g/mol
Exact Mass 654.17959961 g/mol
Topological Polar Surface Area (TPSA) 264.00 Ų
XlogP -0.80
Atomic LogP (AlogP) -2.46
H-Bond Acceptor 17
H-Bond Donor 9
Rotatable Bonds 9

Synonyms

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BDBM50558210

2D Structure

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2D Structure of 5-hydroxy-7-methoxy-2-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,3R,4S,5S,6R)-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 - 0.5623 56.23%
Caco-2 - 0.9031 90.31%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5984 59.84%
OATP2B1 inhibitior - 0.7132 71.32%
OATP1B1 inhibitior + 0.9133 91.33%
OATP1B3 inhibitior + 0.9748 97.48%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.6557 65.57%
P-glycoprotein inhibitior + 0.5779 57.79%
P-glycoprotein substrate - 0.6574 65.74%
CYP3A4 substrate + 0.6266 62.66%
CYP2C9 substrate - 0.8485 84.85%
CYP2D6 substrate - 0.8501 85.01%
CYP3A4 inhibition - 0.9284 92.84%
CYP2C9 inhibition - 0.9208 92.08%
CYP2C19 inhibition - 0.9124 91.24%
CYP2D6 inhibition - 0.9531 95.31%
CYP1A2 inhibition - 0.9232 92.32%
CYP2C8 inhibition + 0.8328 83.28%
CYP inhibitory promiscuity - 0.7113 71.13%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7032 70.32%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9172 91.72%
Skin irritation - 0.8442 84.42%
Skin corrosion - 0.9614 96.14%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7057 70.57%
Micronuclear + 0.6633 66.33%
Hepatotoxicity - 0.6198 61.98%
skin sensitisation - 0.9340 93.40%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.8367 83.67%
Acute Oral Toxicity (c) III 0.7041 70.41%
Estrogen receptor binding + 0.7937 79.37%
Androgen receptor binding + 0.5740 57.40%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6507 65.07%
Aromatase binding + 0.5253 52.53%
PPAR gamma + 0.6806 68.06%
Honey bee toxicity - 0.7867 78.67%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6949 69.49%
Fish aquatic toxicity + 0.7167 71.67%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.84% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.10% 94.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.34% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.63% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.38% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.18% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.68% 99.17%
CHEMBL220 P22303 Acetylcholinesterase 92.10% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.87% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.99% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.83% 86.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.79% 86.92%
CHEMBL3401 O75469 Pregnane X receptor 87.79% 94.73%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 87.50% 95.78%
CHEMBL4208 P20618 Proteasome component C5 84.41% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.37% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.97% 96.21%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.50% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.75% 94.45%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.23% 95.50%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 80.83% 95.53%
CHEMBL3194 P02766 Transthyretin 80.18% 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.
Viscum album

Cross-Links

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PubChem 14376378
LOTUS LTS0262586
wikiData Q105028608