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4-[(4R,7S,8E,10Z)-7,9-dimethyl-6-oxo-4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-8,10-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 9a879965-794d-4a57-9785-d0bf631a08cf
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name 4-[(4R,7S,8E,10Z)-7,9-dimethyl-6-oxo-4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-8,10-dienyl]piperidine-2,6-dione
SMILES (Canonical) CC=CC(=CC(C)C(=O)CC(CCCC1CC(=O)NC(=O)C1)OC2C(C(C(C(O2)CO)O)O)O)C
SMILES (Isomeric) C/C=C\C(=C\[C@H](C)C(=O)C[C@@H](CCCC1CC(=O)NC(=O)C1)OC2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)O)O)O)\C
InChI InChI=1S/C25H39NO9/c1-4-6-14(2)9-15(3)18(28)12-17(8-5-7-16-10-20(29)26-21(30)11-16)34-25-24(33)23(32)22(31)19(13-27)35-25/h4,6,9,15-17,19,22-25,27,31-33H,5,7-8,10-13H2,1-3H3,(H,26,29,30)/b6-4-,14-9+/t15-,17+,19+,22+,23+,24+,25?/m0/s1
InChI Key ISMVRIPLEBCGFD-GNYWXJDZSA-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) 163.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 0.51
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[(4R,7S,8E,10Z)-7,9-dimethyl-6-oxo-4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-8,10-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 - 0.4635 46.35%
Caco-2 - 0.8769 87.69%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7102 71.02%
OATP2B1 inhibitior - 0.8659 86.59%
OATP1B1 inhibitior + 0.8488 84.88%
OATP1B3 inhibitior + 0.9193 91.93%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7807 78.07%
P-glycoprotein inhibitior - 0.4698 46.98%
P-glycoprotein substrate - 0.5120 51.20%
CYP3A4 substrate + 0.6758 67.58%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8867 88.67%
CYP3A4 inhibition - 0.8428 84.28%
CYP2C9 inhibition - 0.9160 91.60%
CYP2C19 inhibition - 0.9198 91.98%
CYP2D6 inhibition - 0.9106 91.06%
CYP1A2 inhibition - 0.9020 90.20%
CYP2C8 inhibition - 0.6518 65.18%
CYP inhibitory promiscuity - 0.9534 95.34%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6570 65.70%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9640 96.40%
Skin irritation - 0.7462 74.62%
Skin corrosion - 0.9446 94.46%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4211 42.11%
Micronuclear + 0.6200 62.00%
Hepatotoxicity - 0.7300 73.00%
skin sensitisation - 0.8814 88.14%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6792 67.92%
Acute Oral Toxicity (c) III 0.6418 64.18%
Estrogen receptor binding + 0.7833 78.33%
Androgen receptor binding - 0.4886 48.86%
Thyroid receptor binding - 0.5262 52.62%
Glucocorticoid receptor binding - 0.4863 48.63%
Aromatase binding + 0.5542 55.42%
PPAR gamma + 0.6196 61.96%
Honey bee toxicity - 0.7428 74.28%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.7600 76.00%
Fish aquatic toxicity - 0.3966 39.66%

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 98.82% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.79% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.15% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 95.50% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.53% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 93.92% 94.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.45% 90.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.28% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.48% 97.09%
CHEMBL299 P17252 Protein kinase C alpha 87.44% 98.03%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.17% 96.61%
CHEMBL3401 O75469 Pregnane X receptor 86.98% 94.73%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.79% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.78% 97.25%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.46% 89.34%
CHEMBL2996 Q05655 Protein kinase C delta 86.46% 97.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.14% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.87% 89.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.57% 96.47%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.68% 88.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.36% 93.56%
CHEMBL2179 P04062 Beta-glucocerebrosidase 84.25% 85.31%
CHEMBL3524 P56524 Histone deacetylase 4 83.85% 92.97%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 83.24% 85.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.66% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.05% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.79% 90.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.96% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.36% 96.21%
CHEMBL5255 O00206 Toll-like receptor 4 80.20% 92.50%
CHEMBL237 P41145 Kappa opioid receptor 80.08% 98.10%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.05% 95.89%

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.
There are no matching plants.

Cross-Links

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PubChem 163188161
LOTUS LTS0149754
wikiData Q105119635