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5-(1,2-dihydroxy-4-oxo-cyclohexyl)-1-methyl-3-[5-methyl-6-[(E)-1,3,5-trimethylhept-1-enyl]tetrahydropyran-2-yl]pyridin-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 12254275-76a5-41f0-87f8-b6985ca237b7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name 5-(1,2-dihydroxy-4-oxocyclohexyl)-3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-1-methylpyridin-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H43NO5/c1-7-17(2)12-18(3)13-20(5)26-19(4)8-9-24(34-26)23-14-21(16-29(6)27(23)32)28(33)11-10-22(30)15-25(28)31/h13-14,16-19,24-26,31,33H,7-12,15H2,1-6H3/b20-13+
InChI Key JDRNDMPRRPSYLT-DEDYPNTBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H43NO5
Molecular Weight 473.60 g/mol
Exact Mass 473.31412347 g/mol
Topological Polar Surface Area (TPSA) 87.10 Ų
XlogP 3.30
Atomic LogP (AlogP) 4.56
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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5-(1,2-dihydroxy-4-oxo-cyclohexyl)-1-methyl-3-[5-methyl-6-[(E)-1,3,5-trimethylhept-1-enyl]tetrahydropyran-2-yl]pyridin-2-one

2D Structure

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2D Structure of 5-(1,2-dihydroxy-4-oxo-cyclohexyl)-1-methyl-3-[5-methyl-6-[(E)-1,3,5-trimethylhept-1-enyl]tetrahydropyran-2-yl]pyridin-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 + 0.8937 89.37%
Caco-2 - 0.6905 69.05%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6075 60.75%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8504 85.04%
OATP1B3 inhibitior + 0.9212 92.12%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7822 78.22%
BSEP inhibitior + 0.6536 65.36%
P-glycoprotein inhibitior + 0.6695 66.95%
P-glycoprotein substrate + 0.6439 64.39%
CYP3A4 substrate + 0.6920 69.20%
CYP2C9 substrate - 0.5985 59.85%
CYP2D6 substrate - 0.8671 86.71%
CYP3A4 inhibition - 0.5883 58.83%
CYP2C9 inhibition - 0.7914 79.14%
CYP2C19 inhibition - 0.7329 73.29%
CYP2D6 inhibition - 0.8912 89.12%
CYP1A2 inhibition - 0.6871 68.71%
CYP2C8 inhibition - 0.5896 58.96%
CYP inhibitory promiscuity - 0.9186 91.86%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5508 55.08%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9391 93.91%
Skin irritation - 0.7708 77.08%
Skin corrosion - 0.9196 91.96%
Ames mutagenesis - 0.5407 54.07%
Human Ether-a-go-go-Related Gene inhibition - 0.5334 53.34%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.5806 58.06%
skin sensitisation - 0.8474 84.74%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6600 66.00%
Acute Oral Toxicity (c) III 0.4868 48.68%
Estrogen receptor binding + 0.6737 67.37%
Androgen receptor binding + 0.7488 74.88%
Thyroid receptor binding + 0.6264 62.64%
Glucocorticoid receptor binding + 0.7369 73.69%
Aromatase binding + 0.5802 58.02%
PPAR gamma + 0.6150 61.50%
Honey bee toxicity - 0.7997 79.97%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9480 94.80%

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
CHEMBL2581 P07339 Cathepsin D 99.50% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.11% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 96.72% 83.82%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.67% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.13% 85.14%
CHEMBL226 P30542 Adenosine A1 receptor 95.57% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.04% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.52% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.87% 89.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.08% 96.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.91% 86.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.52% 93.40%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.56% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.58% 95.89%
CHEMBL2413 P32246 C-C chemokine receptor type 1 88.43% 89.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.84% 93.56%
CHEMBL255 P29275 Adenosine A2b receptor 87.23% 98.59%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.68% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.72% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.50% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.36% 100.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 83.53% 90.24%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.12% 100.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 81.70% 97.31%
CHEMBL5555 O00767 Acyl-CoA desaturase 80.96% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.75% 93.00%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 80.69% 98.46%
CHEMBL4208 P20618 Proteasome component C5 80.42% 90.00%

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 6475422
LOTUS LTS0228900
wikiData Q105125697