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5-[3,4-Dihydroxy-5-[2-[4-hydroxy-3-[4-[2-(3-hydroxyphenyl)ethyl]phenoxy]phenyl]ethyl]phenyl]-3-[2-[4-hydroxy-3-[4-[2-(3-hydroxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene-1,2-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 431c4483-c467-4e89-a59a-c9725adbf937
Taxonomy Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
IUPAC Name 5-[3,4-dihydroxy-5-[2-[4-hydroxy-3-[4-[2-(3-hydroxyphenyl)ethyl]phenoxy]phenyl]ethyl]phenyl]-3-[2-[4-hydroxy-3-[4-[2-(3-hydroxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene-1,2-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C56H50O10/c57-45-5-1-3-37(27-45)9-7-35-13-21-47(22-14-35)65-53-29-39(17-25-49(53)59)11-19-41-31-43(33-51(61)55(41)63)44-32-42(56(64)52(62)34-44)20-12-40-18-26-50(60)54(30-40)66-48-23-15-36(16-24-48)8-10-38-4-2-6-46(58)28-38/h1-6,13-18,21-34,57-64H,7-12,19-20H2
InChI Key ZEBPYHYPTBPHPP-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C56H50O10
Molecular Weight 883.00 g/mol
Exact Mass 882.34039779 g/mol
Topological Polar Surface Area (TPSA) 180.00 Ų
XlogP 12.60
Atomic LogP (AlogP) 11.72
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-[3,4-Dihydroxy-5-[2-[4-hydroxy-3-[4-[2-(3-hydroxyphenyl)ethyl]phenoxy]phenyl]ethyl]phenyl]-3-[2-[4-hydroxy-3-[4-[2-(3-hydroxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene-1,2-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9133 91.33%
Caco-2 - 0.8678 86.78%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.9138 91.38%
OATP2B1 inhibitior + 0.5734 57.34%
OATP1B1 inhibitior + 0.8954 89.54%
OATP1B3 inhibitior + 0.9320 93.20%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8763 87.63%
P-glycoprotein inhibitior + 0.7877 78.77%
P-glycoprotein substrate - 0.6122 61.22%
CYP3A4 substrate + 0.5853 58.53%
CYP2C9 substrate - 0.8012 80.12%
CYP2D6 substrate + 0.3669 36.69%
CYP3A4 inhibition - 0.8645 86.45%
CYP2C9 inhibition + 0.7382 73.82%
CYP2C19 inhibition + 0.6820 68.20%
CYP2D6 inhibition - 0.9121 91.21%
CYP1A2 inhibition + 0.7417 74.17%
CYP2C8 inhibition + 0.9438 94.38%
CYP inhibitory promiscuity + 0.5909 59.09%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7323 73.23%
Carcinogenicity (trinary) Non-required 0.5125 51.25%
Eye corrosion - 0.9737 97.37%
Eye irritation - 0.8963 89.63%
Skin irritation - 0.6856 68.56%
Skin corrosion - 0.9177 91.77%
Ames mutagenesis - 0.5128 51.28%
Human Ether-a-go-go-Related Gene inhibition + 0.8249 82.49%
Micronuclear - 0.5341 53.41%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation - 0.6120 61.20%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.5333 53.33%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.7009 70.09%
Acute Oral Toxicity (c) III 0.8089 80.89%
Estrogen receptor binding + 0.7516 75.16%
Androgen receptor binding + 0.8976 89.76%
Thyroid receptor binding + 0.5518 55.18%
Glucocorticoid receptor binding + 0.5418 54.18%
Aromatase binding + 0.5674 56.74%
PPAR gamma + 0.7053 70.53%
Honey bee toxicity - 0.7634 76.34%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9723 97.23%

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
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 99.36% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.15% 91.11%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 97.66% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.52% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.89% 86.33%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.37% 95.17%
CHEMBL2581 P07339 Cathepsin D 93.24% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.08% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.00% 94.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 91.30% 91.71%
CHEMBL2424 Q04760 Glyoxalase I 90.73% 91.67%
CHEMBL3194 P02766 Transthyretin 90.14% 90.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.10% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.91% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 85.99% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.81% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.61% 96.95%
CHEMBL2535 P11166 Glucose transporter 85.02% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.69% 95.89%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 84.48% 94.01%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.38% 92.62%
CHEMBL1255126 O15151 Protein Mdm4 83.59% 90.20%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 83.56% 83.57%
CHEMBL1907 P15144 Aminopeptidase N 83.18% 93.31%
CHEMBL4208 P20618 Proteasome component C5 82.66% 90.00%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 82.06% 100.00%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 81.37% 91.43%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.35% 99.18%
CHEMBL240 Q12809 HERG 81.19% 89.76%
CHEMBL3761 Q9HCG7 Beta-glucosidase 81.00% 99.00%
CHEMBL226 P30542 Adenosine A1 receptor 80.68% 95.93%

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.
Pellia epiphylla

Cross-Links

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PubChem 101712299
LOTUS LTS0158664
wikiData Q105373072