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4,15-Bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-10,21-bis(hydroxymethyl)-5,16-bis[(4-hydroxyphenyl)methyl]-2,7,9,13,18,20-hexaoxatricyclo[17.3.1.18,12]tetracosane-11,22,23,24-tetrol

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 6b2079dd-1735-4d8e-b5be-a61ed88e98d5
Taxonomy Benzenoids > Phenols > Methoxyphenols
IUPAC Name 4,15-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-10,21-bis(hydroxymethyl)-5,16-bis[(4-hydroxyphenyl)methyl]-2,7,9,13,18,20-hexaoxatricyclo[17.3.1.18,12]tetracosane-11,22,23,24-tetrol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C52H68O20/c1-63-37-17-29(18-38(64-2)43(37)57)15-33-23-67-49-45(59)41(21-53)72-52(47(49)61)70-26-32(14-28-7-11-36(56)12-8-28)34(16-30-19-39(65-3)44(58)40(20-30)66-4)24-68-50-46(60)42(22-54)71-51(48(50)62)69-25-31(33)13-27-5-9-35(55)10-6-27/h5-12,17-20,31-34,41-42,45-62H,13-16,21-26H2,1-4H3
InChI Key RMWYMOYVJKXVEK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H68O20
Molecular Weight 1013.10 g/mol
Exact Mass 1012.43039455 g/mol
Topological Polar Surface Area (TPSA) 295.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 1.97
H-Bond Acceptor 20
H-Bond Donor 10
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4,15-Bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-10,21-bis(hydroxymethyl)-5,16-bis[(4-hydroxyphenyl)methyl]-2,7,9,13,18,20-hexaoxatricyclo[17.3.1.18,12]tetracosane-11,22,23,24-tetrol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6860 68.60%
Caco-2 - 0.8635 86.35%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5650 56.50%
OATP2B1 inhibitior - 0.7215 72.15%
OATP1B1 inhibitior + 0.7977 79.77%
OATP1B3 inhibitior + 0.9357 93.57%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8157 81.57%
P-glycoprotein inhibitior + 0.7378 73.78%
P-glycoprotein substrate + 0.5207 52.07%
CYP3A4 substrate + 0.6159 61.59%
CYP2C9 substrate - 0.8071 80.71%
CYP2D6 substrate - 0.7326 73.26%
CYP3A4 inhibition - 0.8973 89.73%
CYP2C9 inhibition - 0.8716 87.16%
CYP2C19 inhibition - 0.7931 79.31%
CYP2D6 inhibition - 0.8890 88.90%
CYP1A2 inhibition - 0.9061 90.61%
CYP2C8 inhibition + 0.7853 78.53%
CYP inhibitory promiscuity - 0.7208 72.08%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6069 60.69%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9021 90.21%
Skin irritation - 0.8571 85.71%
Skin corrosion - 0.9659 96.59%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8516 85.16%
Micronuclear - 0.5041 50.41%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.9022 90.22%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.5444 54.44%
Mitochondrial toxicity - 0.6375 63.75%
Nephrotoxicity - 0.8089 80.89%
Acute Oral Toxicity (c) III 0.6975 69.75%
Estrogen receptor binding + 0.7608 76.08%
Androgen receptor binding + 0.7424 74.24%
Thyroid receptor binding + 0.5657 56.57%
Glucocorticoid receptor binding + 0.6190 61.90%
Aromatase binding + 0.5618 56.18%
PPAR gamma + 0.7094 70.94%
Honey bee toxicity - 0.7692 76.92%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5051 50.51%
Fish aquatic toxicity + 0.7049 70.49%

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 99.58% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.48% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 96.52% 83.82%
CHEMBL2581 P07339 Cathepsin D 96.27% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.37% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.29% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.59% 95.89%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 91.39% 93.10%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.03% 95.89%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 87.83% 89.44%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.56% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.49% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.70% 86.33%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 86.43% 89.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.94% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.69% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.27% 94.00%
CHEMBL226 P30542 Adenosine A1 receptor 84.47% 95.93%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 83.56% 85.49%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.57% 97.14%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.47% 91.71%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 81.02% 99.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.97% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.30% 95.56%

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.
Berchemia pakistanica

Cross-Links

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PubChem 72964836
LOTUS LTS0156983
wikiData Q105241104