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4-[[3,4-Dihydroxy-6-[4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-pentyl-1,3-dioxan-2-yl]-2-methylphenyl]methyl]-5,5-dimethyloxolan-2-one

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 5f80ee95-40a9-4bbd-a483-5495738f5f1b
Taxonomy Benzenoids > Phenols > Methoxyphenols
IUPAC Name 4-[[3,4-dihydroxy-6-[4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-pentyl-1,3-dioxan-2-yl]-2-methylphenyl]methyl]-5,5-dimethyloxolan-2-one
SMILES (Canonical) CCCCCC1CC(OC(O1)C2=CC(=C(C(=C2CC3CC(=O)OC3(C)C)C)O)O)CCC4=CC(=C(C=C4)O)OC
SMILES (Isomeric) CCCCCC1CC(OC(O1)C2=CC(=C(C(=C2CC3CC(=O)OC3(C)C)C)O)O)CCC4=CC(=C(C=C4)O)OC
InChI InChI=1S/C32H44O8/c1-6-7-8-9-22-17-23(12-10-20-11-13-26(33)28(14-20)37-5)39-31(38-22)25-18-27(34)30(36)19(2)24(25)15-21-16-29(35)40-32(21,3)4/h11,13-14,18,21-23,31,33-34,36H,6-10,12,15-17H2,1-5H3
InChI Key AOUDTRLIVVMYQC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H44O8
Molecular Weight 556.70 g/mol
Exact Mass 556.30361836 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 6.50
Atomic LogP (AlogP) 6.39
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[[3,4-Dihydroxy-6-[4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-pentyl-1,3-dioxan-2-yl]-2-methylphenyl]methyl]-5,5-dimethyloxolan-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9118 91.18%
Caco-2 - 0.7162 71.62%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8753 87.53%
OATP2B1 inhibitior - 0.8579 85.79%
OATP1B1 inhibitior + 0.8213 82.13%
OATP1B3 inhibitior + 0.8474 84.74%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9716 97.16%
P-glycoprotein inhibitior + 0.7689 76.89%
P-glycoprotein substrate + 0.6868 68.68%
CYP3A4 substrate + 0.7045 70.45%
CYP2C9 substrate + 0.6033 60.33%
CYP2D6 substrate - 0.8273 82.73%
CYP3A4 inhibition + 0.5204 52.04%
CYP2C9 inhibition - 0.6678 66.78%
CYP2C19 inhibition - 0.6378 63.78%
CYP2D6 inhibition - 0.8941 89.41%
CYP1A2 inhibition - 0.7856 78.56%
CYP2C8 inhibition + 0.9398 93.98%
CYP inhibitory promiscuity - 0.6474 64.74%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6102 61.02%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9330 93.30%
Skin irritation - 0.7812 78.12%
Skin corrosion - 0.9445 94.45%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7360 73.60%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.5822 58.22%
skin sensitisation - 0.8847 88.47%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.7897 78.97%
Acute Oral Toxicity (c) II 0.4400 44.00%
Estrogen receptor binding + 0.8706 87.06%
Androgen receptor binding + 0.7332 73.32%
Thyroid receptor binding + 0.5692 56.92%
Glucocorticoid receptor binding + 0.8182 81.82%
Aromatase binding + 0.6609 66.09%
PPAR gamma + 0.6640 66.40%
Honey bee toxicity - 0.8152 81.52%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.7050 70.50%
Fish aquatic toxicity + 0.9953 99.53%

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 99.73% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.10% 94.45%
CHEMBL2581 P07339 Cathepsin D 97.43% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.84% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.33% 97.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.32% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.67% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.91% 90.71%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.84% 96.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.51% 92.62%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.45% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.16% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.78% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.22% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.08% 96.09%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 86.37% 82.38%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 85.63% 92.68%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.57% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 84.81% 94.73%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.81% 96.90%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.76% 93.99%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.66% 92.88%
CHEMBL4581 P52732 Kinesin-like protein 1 83.27% 93.18%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.56% 95.50%
CHEMBL4208 P20618 Proteasome component C5 82.41% 90.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.03% 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.
Lycianthes marlipoensis

Cross-Links

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PubChem 162885805
LOTUS LTS0167269
wikiData Q104915943