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3-Methoxy-2-methyl-5-[7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctyl]-1,5,6,7-tetrahydroquinoline-4,8-dione

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 52d03172-7bbc-46c4-87c6-652f0d0f78b5
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name 3-methoxy-2-methyl-5-[7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctyl]-1,5,6,7-tetrahydroquinoline-4,8-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H39NO9/c1-13(34-25-23(32)22(31)20(29)17(12-27)35-25)8-6-4-5-7-9-15-10-11-16(28)19-18(15)21(30)24(33-3)14(2)26-19/h13,15,17,20,22-23,25,27,29,31-32H,4-12H2,1-3H3,(H,26,30)
InChI Key ZYDTZHBLMHSFMI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H39NO9
Molecular Weight 497.60 g/mol
Exact Mass 497.26248182 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 1.30
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-Methoxy-2-methyl-5-[7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctyl]-1,5,6,7-tetrahydroquinoline-4,8-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6436 64.36%
Caco-2 - 0.7738 77.38%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.4496 44.96%
OATP2B1 inhibitior - 0.7144 71.44%
OATP1B1 inhibitior + 0.8890 88.90%
OATP1B3 inhibitior + 0.8924 89.24%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.5887 58.87%
P-glycoprotein inhibitior - 0.4751 47.51%
P-glycoprotein substrate - 0.5347 53.47%
CYP3A4 substrate + 0.6674 66.74%
CYP2C9 substrate - 0.6160 61.60%
CYP2D6 substrate - 0.8487 84.87%
CYP3A4 inhibition - 0.7065 70.65%
CYP2C9 inhibition - 0.8917 89.17%
CYP2C19 inhibition - 0.7980 79.80%
CYP2D6 inhibition - 0.9251 92.51%
CYP1A2 inhibition - 0.6434 64.34%
CYP2C8 inhibition - 0.6923 69.23%
CYP inhibitory promiscuity - 0.8725 87.25%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6971 69.71%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9383 93.83%
Skin irritation - 0.8196 81.96%
Skin corrosion - 0.9493 94.93%
Ames mutagenesis - 0.5991 59.91%
Human Ether-a-go-go-Related Gene inhibition + 0.6773 67.73%
Micronuclear - 0.5000 50.00%
Hepatotoxicity - 0.7134 71.34%
skin sensitisation - 0.8823 88.23%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7813 78.13%
Acute Oral Toxicity (c) III 0.6744 67.44%
Estrogen receptor binding + 0.5397 53.97%
Androgen receptor binding + 0.5268 52.68%
Thyroid receptor binding - 0.5917 59.17%
Glucocorticoid receptor binding - 0.5314 53.14%
Aromatase binding + 0.5501 55.01%
PPAR gamma - 0.4863 48.63%
Honey bee toxicity - 0.8503 85.03%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.7074 70.74%
Fish aquatic toxicity + 0.7651 76.51%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.36% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.37% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 97.25% 94.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.24% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.55% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 95.09% 93.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.64% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.49% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.92% 90.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.37% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.72% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 89.08% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.61% 97.25%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.95% 96.21%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.54% 95.89%
CHEMBL220 P22303 Acetylcholinesterase 87.22% 94.45%
CHEMBL4581 P52732 Kinesin-like protein 1 86.89% 93.18%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.67% 93.56%
CHEMBL5255 O00206 Toll-like receptor 4 85.39% 92.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.80% 96.47%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.61% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.39% 85.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.19% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.18% 99.23%
CHEMBL325 Q13547 Histone deacetylase 1 83.15% 95.92%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.13% 96.38%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.54% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.41% 95.89%
CHEMBL290 Q13370 Phosphodiesterase 3B 81.28% 94.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.15% 92.88%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.65% 90.71%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.56% 86.92%
CHEMBL2885 P07451 Carbonic anhydrase III 80.44% 87.45%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.32% 94.33%

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.
Antidesma membranaceum

Cross-Links

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PubChem 163013743
LOTUS LTS0120824
wikiData Q104665470