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(1E,2R,3R)-2-(3,5-dihydroxyphenyl)-1-[[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]methylidene]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydroindene-4,6-diol

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 fa48c3c2-f736-4847-8013-8c8eda206e35
Taxonomy Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name (1E,2R,3R)-2-(3,5-dihydroxyphenyl)-1-[[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]methylidene]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydroindene-4,6-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H38O12/c1-55-38-14-22(3-5-35(38)52)42-40(24-10-27(47)16-28(48)11-24)32(33-18-31(51)19-37(54)43(33)42)8-21-7-26(20-46)44-34(9-21)41(25-12-29(49)17-30(50)13-25)45(57-44)23-4-6-36(53)39(15-23)56-2/h3-19,40-42,45-54H,20H2,1-2H3/b32-8-/t40-,41+,42+,45-/m1/s1
InChI Key IWIOYZKMJADYEA-POEHVSACSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C45H38O12
Molecular Weight 770.80 g/mol
Exact Mass 770.23632664 g/mol
Topological Polar Surface Area (TPSA) 210.00 Ų
XlogP 6.20
Atomic LogP (AlogP) 7.58
H-Bond Acceptor 12
H-Bond Donor 9
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1E,2R,3R)-2-(3,5-dihydroxyphenyl)-1-[[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]methylidene]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydroindene-4,6-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9806 98.06%
Caco-2 - 0.8529 85.29%
Blood Brain Barrier + 0.5371 53.71%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6119 61.19%
OATP2B1 inhibitior - 0.5735 57.35%
OATP1B1 inhibitior + 0.8440 84.40%
OATP1B3 inhibitior + 0.9284 92.84%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9307 93.07%
P-glycoprotein inhibitior + 0.8178 81.78%
P-glycoprotein substrate - 0.6559 65.59%
CYP3A4 substrate + 0.6569 65.69%
CYP2C9 substrate - 0.5976 59.76%
CYP2D6 substrate + 0.3529 35.29%
CYP3A4 inhibition + 0.6955 69.55%
CYP2C9 inhibition + 0.8206 82.06%
CYP2C19 inhibition + 0.8130 81.30%
CYP2D6 inhibition - 0.7748 77.48%
CYP1A2 inhibition + 0.7887 78.87%
CYP2C8 inhibition + 0.8610 86.10%
CYP inhibitory promiscuity + 0.9825 98.25%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5704 57.04%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.8899 88.99%
Skin irritation - 0.7913 79.13%
Skin corrosion - 0.9382 93.82%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9449 94.49%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.7309 73.09%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.6447 64.47%
Acute Oral Toxicity (c) III 0.5742 57.42%
Estrogen receptor binding + 0.8012 80.12%
Androgen receptor binding + 0.7178 71.78%
Thyroid receptor binding + 0.6335 63.35%
Glucocorticoid receptor binding + 0.6564 65.64%
Aromatase binding - 0.5127 51.27%
PPAR gamma + 0.6921 69.21%
Honey bee toxicity - 0.7384 73.84%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9537 95.37%

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 99.49% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.53% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.57% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.23% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.12% 89.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 90.86% 95.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.28% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.22% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.71% 85.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.40% 99.15%
CHEMBL1951 P21397 Monoamine oxidase A 89.35% 91.49%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 89.04% 89.62%
CHEMBL4208 P20618 Proteasome component C5 88.95% 90.00%
CHEMBL3194 P02766 Transthyretin 88.77% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.07% 97.09%
CHEMBL2581 P07339 Cathepsin D 87.47% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 86.80% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.65% 96.00%
CHEMBL2535 P11166 Glucose transporter 82.52% 98.75%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.15% 91.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.95% 95.89%
CHEMBL3438 Q05513 Protein kinase C zeta 81.62% 88.48%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 81.59% 85.49%

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 hainanense

Cross-Links

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PubChem 163194294
LOTUS LTS0149371
wikiData Q105121661