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2-[4-[2-[3-(3,5-Dihydroxyphenyl)-4-hydroxy-2-[2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-6-yl]ethenyl]phenoxy]-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 8755382a-03f9-457a-8f2b-1c7eea5938f4
Taxonomy Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name 2-[4-[2-[3-(3,5-dihydroxyphenyl)-4-hydroxy-2-[2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-6-yl]ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) C1=CC(=CC=C1C=CC2=CC(=C3C(C(OC3=C2)C4=C(C=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(=CC(=C6)O)O)O)OC7C(C(C(C(O7)CO)O)O)O
SMILES (Isomeric) C1=CC(=CC=C1C=CC2=CC(=C3C(C(OC3=C2)C4=C(C=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(=CC(=C6)O)O)O)OC7C(C(C(C(O7)CO)O)O)O
InChI InChI=1S/C40H42O17/c41-15-28-32(47)34(49)36(51)39(56-28)53-22-5-3-17(4-6-22)1-2-18-9-26(46)31-27(10-18)55-38(30(31)19-11-20(43)13-21(44)12-19)24-8-7-23(14-25(24)45)54-40-37(52)35(50)33(48)29(16-42)57-40/h1-14,28-30,32-52H,15-16H2
InChI Key ZOKDLHVYZRCXFJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H42O17
Molecular Weight 794.70 g/mol
Exact Mass 794.24219987 g/mol
Topological Polar Surface Area (TPSA) 289.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 0.30
H-Bond Acceptor 17
H-Bond Donor 12
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4-[2-[3-(3,5-Dihydroxyphenyl)-4-hydroxy-2-[2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-6-yl]ethenyl]phenoxy]-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 + 0.5892 58.92%
Caco-2 - 0.8835 88.35%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.6106 61.06%
OATP2B1 inhibitior - 0.7085 70.85%
OATP1B1 inhibitior + 0.8927 89.27%
OATP1B3 inhibitior + 0.9649 96.49%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8432 84.32%
P-glycoprotein inhibitior + 0.6910 69.10%
P-glycoprotein substrate - 0.7667 76.67%
CYP3A4 substrate + 0.6427 64.27%
CYP2C9 substrate - 0.8137 81.37%
CYP2D6 substrate - 0.8014 80.14%
CYP3A4 inhibition - 0.8884 88.84%
CYP2C9 inhibition - 0.8675 86.75%
CYP2C19 inhibition - 0.7045 70.45%
CYP2D6 inhibition - 0.8053 80.53%
CYP1A2 inhibition - 0.8621 86.21%
CYP2C8 inhibition + 0.7285 72.85%
CYP inhibitory promiscuity + 0.6287 62.87%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5320 53.20%
Eye corrosion - 0.9923 99.23%
Eye irritation - 0.8949 89.49%
Skin irritation - 0.8137 81.37%
Skin corrosion - 0.9545 95.45%
Ames mutagenesis + 0.5463 54.63%
Human Ether-a-go-go-Related Gene inhibition + 0.8467 84.67%
Micronuclear + 0.6459 64.59%
Hepatotoxicity - 0.8425 84.25%
skin sensitisation - 0.8530 85.30%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.7142 71.42%
Acute Oral Toxicity (c) III 0.5369 53.69%
Estrogen receptor binding + 0.7140 71.40%
Androgen receptor binding + 0.6033 60.33%
Thyroid receptor binding + 0.5688 56.88%
Glucocorticoid receptor binding - 0.4830 48.30%
Aromatase binding - 0.5119 51.19%
PPAR gamma + 0.7086 70.86%
Honey bee toxicity - 0.7453 74.53%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9041 90.41%

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 99.13% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 97.64% 95.93%
CHEMBL1951 P21397 Monoamine oxidase A 96.35% 91.49%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.78% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.51% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.35% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.64% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 91.74% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.61% 99.17%
CHEMBL2581 P07339 Cathepsin D 91.46% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.32% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.23% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.68% 86.33%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 89.05% 91.71%
CHEMBL3194 P02766 Transthyretin 88.49% 90.71%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.10% 86.92%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.97% 95.89%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.52% 89.67%
CHEMBL4208 P20618 Proteasome component C5 80.99% 90.00%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 80.20% 83.57%

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.
Gnetum africanum

Cross-Links

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PubChem 163039906
LOTUS LTS0120126
wikiData Q104667920