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4,15-Bis[(4-hydroxy-3-methoxyphenyl)methyl]-5,16-bis[(4-hydroxyphenyl)methyl]-10,21-dimethyl-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 f647f949-7724-4bee-817d-505d2cbafb4b
Taxonomy Benzenoids > Phenols > Methoxyphenols
IUPAC Name 4,15-bis[(4-hydroxy-3-methoxyphenyl)methyl]-5,16-bis[(4-hydroxyphenyl)methyl]-10,21-dimethyl-2,7,9,13,18,20-hexaoxatricyclo[17.3.1.18,12]tetracosane-11,22,23,24-tetrol
SMILES (Canonical) CC1C(C2C(C(O1)OCC(C(COC3C(C(OC(C3O)OCC(C(CO2)CC4=CC(=C(C=C4)O)OC)CC5=CC=C(C=C5)O)C)O)CC6=CC(=C(C=C6)O)OC)CC7=CC=C(C=C7)O)O)O
SMILES (Isomeric) CC1C(C2C(C(O1)OCC(C(COC3C(C(OC(C3O)OCC(C(CO2)CC4=CC(=C(C=C4)O)OC)CC5=CC=C(C=C5)O)C)O)CC6=CC(=C(C=C6)O)OC)CC7=CC=C(C=C7)O)O)O
InChI InChI=1S/C50H64O16/c1-27-43(55)47-45(57)49(65-27)63-25-33(17-29-5-11-37(51)12-6-29)36(20-32-10-16-40(54)42(22-32)60-4)24-62-48-44(56)28(2)66-50(46(48)58)64-26-34(18-30-7-13-38(52)14-8-30)35(23-61-47)19-31-9-15-39(53)41(21-31)59-3/h5-16,21-22,27-28,33-36,43-58H,17-20,23-26H2,1-4H3
InChI Key QHIRLPWODQGGQS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H64O16
Molecular Weight 921.00 g/mol
Exact Mass 920.41943595 g/mol
Topological Polar Surface Area (TPSA) 236.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 4.01
H-Bond Acceptor 16
H-Bond Donor 8
Rotatable Bonds 10

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-methoxyphenyl)methyl]-5,16-bis[(4-hydroxyphenyl)methyl]-10,21-dimethyl-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 - 0.6846 68.46%
Caco-2 - 0.8616 86.16%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.6278 62.78%
OATP2B1 inhibitior + 0.5552 55.52%
OATP1B1 inhibitior + 0.8807 88.07%
OATP1B3 inhibitior + 0.8959 89.59%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7474 74.74%
P-glycoprotein inhibitior + 0.7341 73.41%
P-glycoprotein substrate - 0.5139 51.39%
CYP3A4 substrate + 0.5991 59.91%
CYP2C9 substrate - 0.8021 80.21%
CYP2D6 substrate - 0.7251 72.51%
CYP3A4 inhibition - 0.7922 79.22%
CYP2C9 inhibition - 0.7127 71.27%
CYP2C19 inhibition - 0.6338 63.38%
CYP2D6 inhibition - 0.7956 79.56%
CYP1A2 inhibition - 0.8389 83.89%
CYP2C8 inhibition + 0.7848 78.48%
CYP inhibitory promiscuity + 0.5668 56.68%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5881 58.81%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9079 90.79%
Skin irritation - 0.8386 83.86%
Skin corrosion - 0.9615 96.15%
Ames mutagenesis + 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8192 81.92%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.8852 88.52%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity - 0.5000 50.00%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.8918 89.18%
Acute Oral Toxicity (c) III 0.7034 70.34%
Estrogen receptor binding + 0.7712 77.12%
Androgen receptor binding + 0.7082 70.82%
Thyroid receptor binding + 0.5504 55.04%
Glucocorticoid receptor binding + 0.6100 61.00%
Aromatase binding + 0.5222 52.22%
PPAR gamma + 0.6944 69.44%
Honey bee toxicity - 0.8272 82.72%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.8898 88.98%

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 99.59% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.27% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.16% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.02% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.94% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.56% 86.33%
CHEMBL4040 P28482 MAP kinase ERK2 90.11% 83.82%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.49% 92.94%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.87% 95.89%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 88.84% 93.10%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.57% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.09% 89.00%
CHEMBL2535 P11166 Glucose transporter 85.52% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.36% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.50% 90.71%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 83.83% 97.31%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.83% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.57% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.56% 96.95%
CHEMBL226 P30542 Adenosine A1 receptor 82.36% 95.93%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.92% 89.62%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.83% 85.00%
CHEMBL4208 P20618 Proteasome component C5 81.67% 90.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.59% 97.14%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.45% 82.38%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.17% 92.62%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.61% 91.71%

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 163030283
LOTUS LTS0093373
wikiData Q105220946