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4-[(2E,5S,6E)-7-[(2S,3S,4R,6E,10E)-4-hydroxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxoocta-2,6-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 d820b66f-90a5-4d21-a51f-d3f9d8ca558d
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 4-[(2E,5S,6E)-7-[(2S,3S,4R,6E,10E)-4-hydroxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxoocta-2,6-dienyl]piperidine-2,6-dione
SMILES (Canonical) CC1C(CC=CCCC=CC(=O)OC1C(=CC(C)C(=O)C=CCC2CC(=O)NC(=O)C2)C)O
SMILES (Isomeric) C[C@H]1[C@@H](C/C=C/CC/C=C/C(=O)O[C@@H]1/C(=C/[C@H](C)C(=O)/C=C/CC2CC(=O)NC(=O)C2)/C)O
InChI InChI=1S/C26H35NO6/c1-17(21(28)12-9-10-20-15-23(30)27-24(31)16-20)14-18(2)26-19(3)22(29)11-7-5-4-6-8-13-25(32)33-26/h5,7-9,12-14,17,19-20,22,26,29H,4,6,10-11,15-16H2,1-3H3,(H,27,30,31)/b7-5+,12-9+,13-8+,18-14+/t17-,19-,22+,26+/m0/s1
InChI Key VUUITJRXEQWODP-VELTVCJPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H35NO6
Molecular Weight 457.60 g/mol
Exact Mass 457.24643784 g/mol
Topological Polar Surface Area (TPSA) 110.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 3.34
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[(2E,5S,6E)-7-[(2S,3S,4R,6E,10E)-4-hydroxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxoocta-2,6-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 + 0.9321 93.21%
Caco-2 - 0.7191 71.91%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.6729 67.29%
OATP2B1 inhibitior - 0.8612 86.12%
OATP1B1 inhibitior + 0.8265 82.65%
OATP1B3 inhibitior + 0.9331 93.31%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7322 73.22%
BSEP inhibitior + 0.8602 86.02%
P-glycoprotein inhibitior + 0.8067 80.67%
P-glycoprotein substrate + 0.5811 58.11%
CYP3A4 substrate + 0.6306 63.06%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8982 89.82%
CYP3A4 inhibition - 0.6692 66.92%
CYP2C9 inhibition - 0.9233 92.33%
CYP2C19 inhibition - 0.8918 89.18%
CYP2D6 inhibition - 0.9351 93.51%
CYP1A2 inhibition - 0.8755 87.55%
CYP2C8 inhibition - 0.7024 70.24%
CYP inhibitory promiscuity - 0.9414 94.14%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9653 96.53%
Carcinogenicity (trinary) Non-required 0.5656 56.56%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9580 95.80%
Skin irritation - 0.7111 71.11%
Skin corrosion - 0.9373 93.73%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8156 81.56%
Micronuclear + 0.5900 59.00%
Hepatotoxicity + 0.5052 50.52%
skin sensitisation - 0.8752 87.52%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.6464 64.64%
Acute Oral Toxicity (c) III 0.5399 53.99%
Estrogen receptor binding + 0.6557 65.57%
Androgen receptor binding + 0.5323 53.23%
Thyroid receptor binding - 0.6259 62.59%
Glucocorticoid receptor binding + 0.6752 67.52%
Aromatase binding - 0.5449 54.49%
PPAR gamma + 0.6581 65.81%
Honey bee toxicity - 0.8347 83.47%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity - 0.3737 37.37%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.46% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.80% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.14% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.81% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.31% 89.34%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 92.07% 83.10%
CHEMBL325 Q13547 Histone deacetylase 1 91.25% 95.92%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.14% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.83% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.15% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.54% 97.25%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 88.80% 85.11%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.49% 88.56%
CHEMBL3401 O75469 Pregnane X receptor 86.05% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.90% 85.14%
CHEMBL255 P29275 Adenosine A2b receptor 85.89% 98.59%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.44% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.41% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.36% 91.07%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.79% 92.88%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.75% 94.80%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.44% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.13% 96.77%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.92% 93.56%

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 163024133
LOTUS LTS0199993
wikiData Q105297435