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[(3S,4R,5S)-3,4-dihydroxy-5-[4-[(2S)-5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-2-yl]-2-methoxyphenoxy]oxolan-3-yl]methyl (E)-3-phenylprop-2-enoate

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 b3453dca-62b1-4564-a84d-99a8eee502a6
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [(3S,4R,5S)-3,4-dihydroxy-5-[4-[(2S)-5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-2-yl]-2-methoxyphenoxy]oxolan-3-yl]methyl (E)-3-phenylprop-2-enoate
SMILES (Canonical) COC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(CO5)(COC(=O)C=CC6=CC=CC=C6)O)O
SMILES (Isomeric) COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@](CO5)(COC(=O)/C=C/C6=CC=CC=C6)O)O
InChI InChI=1S/C36H38O16/c1-46-25-11-19(8-9-23(25)51-35-33(44)36(45,17-48-35)16-47-28(40)10-7-18-5-3-2-4-6-18)24-14-22(39)29-21(38)12-20(13-26(29)50-24)49-34-32(43)31(42)30(41)27(15-37)52-34/h2-13,24,27,30-35,37-38,41-45H,14-17H2,1H3/b10-7+/t24-,27+,30+,31-,32+,33-,34+,35-,36+/m0/s1
InChI Key PVCUSLRMLOAZHR-BSALUDBCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H38O16
Molecular Weight 726.70 g/mol
Exact Mass 726.21598512 g/mol
Topological Polar Surface Area (TPSA) 240.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 0.37
H-Bond Acceptor 16
H-Bond Donor 7
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,4R,5S)-3,4-dihydroxy-5-[4-[(2S)-5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-2-yl]-2-methoxyphenoxy]oxolan-3-yl]methyl (E)-3-phenylprop-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7084 70.84%
Caco-2 - 0.8813 88.13%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.5890 58.90%
OATP2B1 inhibitior - 0.5772 57.72%
OATP1B1 inhibitior + 0.8649 86.49%
OATP1B3 inhibitior + 0.9744 97.44%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9171 91.71%
P-glycoprotein inhibitior + 0.7181 71.81%
P-glycoprotein substrate + 0.5843 58.43%
CYP3A4 substrate + 0.7089 70.89%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8678 86.78%
CYP3A4 inhibition - 0.8400 84.00%
CYP2C9 inhibition - 0.8388 83.88%
CYP2C19 inhibition - 0.8253 82.53%
CYP2D6 inhibition - 0.9123 91.23%
CYP1A2 inhibition - 0.9178 91.78%
CYP2C8 inhibition + 0.8275 82.75%
CYP inhibitory promiscuity - 0.7981 79.81%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4932 49.32%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9151 91.51%
Skin irritation - 0.8099 80.99%
Skin corrosion - 0.9386 93.86%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8265 82.65%
Micronuclear + 0.6733 67.33%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.8399 83.99%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7028 70.28%
Acute Oral Toxicity (c) III 0.6079 60.79%
Estrogen receptor binding + 0.8276 82.76%
Androgen receptor binding + 0.6330 63.30%
Thyroid receptor binding + 0.5476 54.76%
Glucocorticoid receptor binding + 0.7045 70.45%
Aromatase binding + 0.5423 54.23%
PPAR gamma + 0.7127 71.27%
Honey bee toxicity - 0.6547 65.47%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.8698 86.98%

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 99.71% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.70% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.31% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.83% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.32% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.05% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.65% 96.00%
CHEMBL2581 P07339 Cathepsin D 94.24% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.89% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.90% 85.14%
CHEMBL4208 P20618 Proteasome component C5 90.82% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.40% 99.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.48% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.11% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.69% 94.45%
CHEMBL4302 P08183 P-glycoprotein 1 82.72% 92.98%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.63% 97.36%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.26% 97.14%
CHEMBL5028 O14672 ADAM10 82.23% 97.50%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 80.91% 94.23%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 80.27% 83.00%

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.
Viscum articulatum

Cross-Links

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PubChem 163195405
LOTUS LTS0189832
wikiData Q105215391