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4-[(E,5S)-7-[(2S,3S,4S,5S,6E,10E)-4-hydroxy-5-methoxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-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 d152d352-6a99-49af-acb3-37b31b067dc0
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 4-[(E,5S)-7-[(2S,3S,4S,5S,6E,10E)-4-hydroxy-5-methoxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione
SMILES (Canonical) CC1C(C(C=CCCC=CC(=O)OC1C(=CC(C)C(=O)CCCC2CC(=O)NC(=O)C2)C)OC)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H](/C=C/CC/C=C/C(=O)O[C@@H]1/C(=C/[C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)/C)OC)O
InChI InChI=1S/C27H39NO7/c1-17(21(29)11-9-10-20-15-23(30)28-24(31)16-20)14-18(2)27-19(3)26(33)22(34-4)12-7-5-6-8-13-25(32)35-27/h7-8,12-14,17,19-20,22,26-27,33H,5-6,9-11,15-16H2,1-4H3,(H,28,30,31)/b12-7+,13-8+,18-14+/t17-,19-,22-,26-,27+/m0/s1
InChI Key TYTDEHCAAKKYOG-QTQSCXHDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H39NO7
Molecular Weight 489.60 g/mol
Exact Mass 489.27265258 g/mol
Topological Polar Surface Area (TPSA) 119.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 3.19
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[(E,5S)-7-[(2S,3S,4S,5S,6E,10E)-4-hydroxy-5-methoxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-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 + 0.8339 83.39%
Caco-2 - 0.7509 75.09%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.5784 57.84%
OATP2B1 inhibitior - 0.8644 86.44%
OATP1B1 inhibitior + 0.8255 82.55%
OATP1B3 inhibitior + 0.9259 92.59%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6822 68.22%
BSEP inhibitior + 0.9240 92.40%
P-glycoprotein inhibitior + 0.7837 78.37%
P-glycoprotein substrate + 0.6575 65.75%
CYP3A4 substrate + 0.6590 65.90%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8972 89.72%
CYP3A4 inhibition - 0.7116 71.16%
CYP2C9 inhibition - 0.8968 89.68%
CYP2C19 inhibition - 0.8943 89.43%
CYP2D6 inhibition - 0.9139 91.39%
CYP1A2 inhibition - 0.8536 85.36%
CYP2C8 inhibition + 0.4442 44.42%
CYP inhibitory promiscuity - 0.9113 91.13%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9528 95.28%
Carcinogenicity (trinary) Non-required 0.5719 57.19%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.9398 93.98%
Skin irritation - 0.7143 71.43%
Skin corrosion - 0.9395 93.95%
Ames mutagenesis - 0.5408 54.08%
Human Ether-a-go-go-Related Gene inhibition + 0.7693 76.93%
Micronuclear + 0.6100 61.00%
Hepatotoxicity + 0.5896 58.96%
skin sensitisation - 0.8813 88.13%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7463 74.63%
Acute Oral Toxicity (c) III 0.5263 52.63%
Estrogen receptor binding + 0.6827 68.27%
Androgen receptor binding - 0.5829 58.29%
Thyroid receptor binding - 0.5703 57.03%
Glucocorticoid receptor binding + 0.7527 75.27%
Aromatase binding - 0.5125 51.25%
PPAR gamma + 0.6545 65.45%
Honey bee toxicity - 0.7529 75.29%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity - 0.5187 51.87%

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 98.72% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.78% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.63% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.85% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.66% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.13% 97.25%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.77% 91.07%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.68% 92.88%
CHEMBL230 P35354 Cyclooxygenase-2 88.60% 89.63%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.85% 99.17%
CHEMBL2179 P04062 Beta-glucocerebrosidase 86.84% 85.31%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.61% 89.00%
CHEMBL255 P29275 Adenosine A2b receptor 86.34% 98.59%
CHEMBL325 Q13547 Histone deacetylase 1 85.50% 95.92%
CHEMBL3401 O75469 Pregnane X receptor 85.48% 94.73%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 85.08% 83.10%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.42% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.75% 90.08%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.68% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.17% 96.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.92% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.42% 86.33%
CHEMBL3310 Q96DB2 Histone deacetylase 11 82.29% 88.56%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.13% 94.80%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.07% 90.71%
CHEMBL2535 P11166 Glucose transporter 81.70% 98.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.40% 100.00%

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 162992700
LOTUS LTS0014059
wikiData Q105267722