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4-[5,7-Dimethyl-4-oxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydeca-6,8-dienyl]piperidine-2,6-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 b28aee5d-6703-4aa0-bee2-7e70e539816c
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name 4-[5,7-dimethyl-4-oxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydeca-6,8-dienyl]piperidine-2,6-dione
SMILES (Canonical) CC=CC(=CC(C)C(=O)CC(CC1CC(=O)NC(=O)C1)OC2C(C(C(C(O2)CO)O)O)O)C
SMILES (Isomeric) CC=CC(=CC(C)C(=O)CC(CC1CC(=O)NC(=O)C1)OC2C(C(C(C(O2)CO)O)O)O)C
InChI InChI=1S/C23H35NO9/c1-4-5-12(2)6-13(3)16(26)10-15(7-14-8-18(27)24-19(28)9-14)32-23-22(31)21(30)20(29)17(11-25)33-23/h4-6,13-15,17,20-23,25,29-31H,7-11H2,1-3H3,(H,24,27,28)
InChI Key NKODLWMTUCVQOL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H35NO9
Molecular Weight 469.50 g/mol
Exact Mass 469.23118169 g/mol
Topological Polar Surface Area (TPSA) 163.00 Ų
XlogP -0.20
Atomic LogP (AlogP) -0.27
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[5,7-Dimethyl-4-oxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydeca-6,8-dienyl]piperidine-2,6-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5731 57.31%
Caco-2 - 0.8781 87.81%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.5567 55.67%
OATP2B1 inhibitior - 0.8632 86.32%
OATP1B1 inhibitior + 0.8410 84.10%
OATP1B3 inhibitior + 0.9284 92.84%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.6627 66.27%
P-glycoprotein inhibitior - 0.5855 58.55%
P-glycoprotein substrate - 0.6440 64.40%
CYP3A4 substrate + 0.6467 64.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8867 88.67%
CYP3A4 inhibition - 0.9135 91.35%
CYP2C9 inhibition - 0.9172 91.72%
CYP2C19 inhibition - 0.9308 93.08%
CYP2D6 inhibition - 0.9188 91.88%
CYP1A2 inhibition - 0.9271 92.71%
CYP2C8 inhibition - 0.7284 72.84%
CYP inhibitory promiscuity - 0.9519 95.19%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6664 66.64%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9700 97.00%
Skin irritation - 0.7641 76.41%
Skin corrosion - 0.9471 94.71%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3947 39.47%
Micronuclear + 0.7000 70.00%
Hepatotoxicity - 0.7118 71.18%
skin sensitisation - 0.8809 88.09%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6129 61.29%
Acute Oral Toxicity (c) III 0.5896 58.96%
Estrogen receptor binding + 0.8563 85.63%
Androgen receptor binding - 0.4913 49.13%
Thyroid receptor binding + 0.5290 52.90%
Glucocorticoid receptor binding + 0.5916 59.16%
Aromatase binding + 0.6036 60.36%
PPAR gamma + 0.7108 71.08%
Honey bee toxicity - 0.7005 70.05%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7300 73.00%
Fish aquatic toxicity - 0.5312 53.12%

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 98.40% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.70% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.12% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 95.91% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.27% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 94.44% 94.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.29% 90.08%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.61% 89.34%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.22% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.25% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.92% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.66% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.30% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.13% 95.56%
CHEMBL3524 P56524 Histone deacetylase 4 83.37% 92.97%
CHEMBL299 P17252 Protein kinase C alpha 82.62% 98.03%
CHEMBL3401 O75469 Pregnane X receptor 82.45% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.91% 93.56%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.49% 95.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.25% 88.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.23% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 80.78% 97.79%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.64% 85.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.42% 96.47%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162944659
LOTUS LTS0010878
wikiData Q104172596