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4-[2-Hydroxy-5-methyl-7-(3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl)-4-oxooct-6-enyl]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 c44c12a1-2508-42aa-aecd-42d00fd24ed7
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 4-[2-hydroxy-5-methyl-7-(3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl)-4-oxooct-6-enyl]piperidine-2,6-dione
SMILES (Canonical) CC1CCC=CCCC=CC(=O)OC1C(=CC(C)C(=O)CC(CC2CC(=O)NC(=O)C2)O)C
SMILES (Isomeric) CC1CCC=CCCC=CC(=O)OC1C(=CC(C)C(=O)CC(CC2CC(=O)NC(=O)C2)O)C
InChI InChI=1S/C26H37NO6/c1-17-10-8-6-4-5-7-9-11-25(32)33-26(17)19(3)12-18(2)22(29)16-21(28)13-20-14-23(30)27-24(31)15-20/h4,6,9,11-12,17-18,20-21,26,28H,5,7-8,10,13-16H2,1-3H3,(H,27,30,31)
InChI Key JMMMWKAJHBCSAV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H37NO6
Molecular Weight 459.60 g/mol
Exact Mass 459.26208790 g/mol
Topological Polar Surface Area (TPSA) 110.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.57
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[2-Hydroxy-5-methyl-7-(3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl)-4-oxooct-6-enyl]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 + 0.9327 93.27%
Caco-2 - 0.7445 74.45%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5604 56.04%
OATP2B1 inhibitior - 0.8624 86.24%
OATP1B1 inhibitior + 0.8508 85.08%
OATP1B3 inhibitior + 0.9270 92.70%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6822 68.22%
BSEP inhibitior + 0.7835 78.35%
P-glycoprotein inhibitior + 0.8044 80.44%
P-glycoprotein substrate + 0.6239 62.39%
CYP3A4 substrate + 0.6297 62.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8982 89.82%
CYP3A4 inhibition - 0.5441 54.41%
CYP2C9 inhibition - 0.9001 90.01%
CYP2C19 inhibition - 0.8701 87.01%
CYP2D6 inhibition - 0.9448 94.48%
CYP1A2 inhibition - 0.8540 85.40%
CYP2C8 inhibition - 0.6642 66.42%
CYP inhibitory promiscuity - 0.9355 93.55%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9428 94.28%
Carcinogenicity (trinary) Non-required 0.5638 56.38%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9529 95.29%
Skin irritation - 0.6711 67.11%
Skin corrosion - 0.9298 92.98%
Ames mutagenesis - 0.6936 69.36%
Human Ether-a-go-go-Related Gene inhibition + 0.6769 67.69%
Micronuclear + 0.5800 58.00%
Hepatotoxicity + 0.5167 51.67%
skin sensitisation - 0.8694 86.94%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.5944 59.44%
Acute Oral Toxicity (c) III 0.5228 52.28%
Estrogen receptor binding + 0.7664 76.64%
Androgen receptor binding + 0.5293 52.93%
Thyroid receptor binding - 0.6167 61.67%
Glucocorticoid receptor binding + 0.7719 77.19%
Aromatase binding + 0.5250 52.50%
PPAR gamma + 0.6085 60.85%
Honey bee toxicity - 0.8343 83.43%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.8062 80.62%

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 97.07% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.57% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.29% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.11% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.50% 85.14%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 92.37% 85.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.26% 90.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.01% 97.25%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.44% 89.34%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 91.11% 94.80%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.82% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.59% 95.56%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 88.20% 83.10%
CHEMBL255 P29275 Adenosine A2b receptor 87.36% 98.59%
CHEMBL3310 Q96DB2 Histone deacetylase 11 87.28% 88.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.02% 89.00%
CHEMBL4040 P28482 MAP kinase ERK2 86.60% 83.82%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.41% 92.88%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.16% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.91% 95.89%
CHEMBL213 P08588 Beta-1 adrenergic receptor 83.30% 95.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.39% 96.47%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.33% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.13% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 81.43% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.21% 91.07%

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 162895664
LOTUS LTS0170310
wikiData Q104169680