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(2S,3R,4S,5S,6R)-2-[[(2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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 d935bf6e-dab0-4f85-a151-d1a7cc7f6999
Taxonomy Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name (2S,3R,4S,5S,6R)-2-[[(2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) C1=CC(=CC=C1C=CC2=C3C(C(OC3=CC(=C2)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)C6=CC(=CC(=C6)O)O)O
SMILES (Isomeric) C1=CC(=CC=C1/C=C/C2=C3[C@H]([C@@H](OC3=CC(=C2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)C6=CC(=CC(=C6)O)O)O
InChI InChI=1S/C34H32O11/c35-16-27-30(40)31(41)32(42)34(45-27)43-25-13-19(4-1-17-2-7-21(36)8-3-17)28-26(15-25)44-33(18-5-9-22(37)10-6-18)29(28)20-11-23(38)14-24(39)12-20/h1-15,27,29-42H,16H2/b4-1+/t27-,29-,30-,31+,32-,33+,34-/m1/s1
InChI Key NHYFNLFVNSLRES-KGFZEFQWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H32O11
Molecular Weight 616.60 g/mol
Exact Mass 616.19446183 g/mol
Topological Polar Surface Area (TPSA) 190.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 3.12
H-Bond Acceptor 11
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4S,5S,6R)-2-[[(2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6558 65.58%
Caco-2 - 0.9212 92.12%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.6186 61.86%
OATP2B1 inhibitior - 0.5679 56.79%
OATP1B1 inhibitior + 0.8343 83.43%
OATP1B3 inhibitior + 0.9605 96.05%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8396 83.96%
P-glycoprotein inhibitior + 0.6535 65.35%
P-glycoprotein substrate - 0.7902 79.02%
CYP3A4 substrate + 0.6179 61.79%
CYP2C9 substrate - 0.8137 81.37%
CYP2D6 substrate - 0.8014 80.14%
CYP3A4 inhibition - 0.8599 85.99%
CYP2C9 inhibition - 0.8470 84.70%
CYP2C19 inhibition - 0.7403 74.03%
CYP2D6 inhibition - 0.8204 82.04%
CYP1A2 inhibition - 0.8388 83.88%
CYP2C8 inhibition + 0.7575 75.75%
CYP inhibitory promiscuity + 0.6217 62.17%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5484 54.84%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.8502 85.02%
Skin irritation - 0.7987 79.87%
Skin corrosion - 0.9543 95.43%
Ames mutagenesis - 0.5537 55.37%
Human Ether-a-go-go-Related Gene inhibition + 0.8206 82.06%
Micronuclear + 0.6559 65.59%
Hepatotoxicity - 0.8550 85.50%
skin sensitisation - 0.8497 84.97%
Respiratory toxicity - 0.6222 62.22%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.5654 56.54%
Acute Oral Toxicity (c) III 0.5167 51.67%
Estrogen receptor binding + 0.7241 72.41%
Androgen receptor binding + 0.7057 70.57%
Thyroid receptor binding + 0.6681 66.81%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding - 0.4826 48.26%
PPAR gamma + 0.7764 77.64%
Honey bee toxicity - 0.7161 71.61%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9174 91.74%

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 99.51% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.80% 96.00%
CHEMBL3194 P02766 Transthyretin 94.12% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.42% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.78% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 91.36% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.19% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.68% 86.33%
CHEMBL242 Q92731 Estrogen receptor beta 85.89% 98.35%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.81% 86.92%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 85.05% 89.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.64% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.42% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.80% 97.36%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.59% 99.17%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 83.43% 95.78%
CHEMBL2581 P07339 Cathepsin D 82.20% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.36% 95.89%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.35% 91.71%
CHEMBL226 P30542 Adenosine A1 receptor 81.25% 95.93%
CHEMBL4208 P20618 Proteasome component C5 81.04% 90.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.07% 99.15%

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.
Vatica pauciflora

Cross-Links

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PubChem 21674278
LOTUS LTS0091037
wikiData Q104399091