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Ethyl Didehydroplakortide Z

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 c1ce82bf-6318-4579-800b-fde2299161da
Taxonomy Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes
IUPAC Name ethyl 2-[(3S,4R,6S)-6-[(E)-but-1-enyl]-4,6-diethyldioxan-3-yl]acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C16H28O4/c1-5-9-10-16(7-3)12-13(6-2)14(19-20-16)11-15(17)18-8-4/h9-10,13-14H,5-8,11-12H2,1-4H3/b10-9+/t13-,14+,16-/m1/s1
InChI Key HZBLNAHIQCGRAY-JCYOYESHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C16H28O4
Molecular Weight 284.39 g/mol
Exact Mass 284.19875937 g/mol
Topological Polar Surface Area (TPSA) 44.80 Ų
XlogP 3.70
Atomic LogP (AlogP) 3.80
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

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CHEMBL471596

2D Structure

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2D Structure of Ethyl Didehydroplakortide Z

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9730 97.30%
Caco-2 + 0.8726 87.26%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7336 73.36%
OATP2B1 inhibitior - 0.8571 85.71%
OATP1B1 inhibitior + 0.8923 89.23%
OATP1B3 inhibitior + 0.9302 93.02%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.6391 63.91%
P-glycoprotein inhibitior - 0.7525 75.25%
P-glycoprotein substrate - 0.8684 86.84%
CYP3A4 substrate + 0.5650 56.50%
CYP2C9 substrate - 0.8129 81.29%
CYP2D6 substrate - 0.8716 87.16%
CYP3A4 inhibition - 0.8471 84.71%
CYP2C9 inhibition - 0.8182 81.82%
CYP2C19 inhibition - 0.7206 72.06%
CYP2D6 inhibition - 0.9379 93.79%
CYP1A2 inhibition - 0.7050 70.50%
CYP2C8 inhibition - 0.7992 79.92%
CYP inhibitory promiscuity - 0.7052 70.52%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7613 76.13%
Carcinogenicity (trinary) Non-required 0.6446 64.46%
Eye corrosion - 0.9385 93.85%
Eye irritation - 0.8359 83.59%
Skin irritation - 0.7828 78.28%
Skin corrosion - 0.9740 97.40%
Ames mutagenesis - 0.7154 71.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3629 36.29%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.5301 53.01%
skin sensitisation - 0.6221 62.21%
Respiratory toxicity - 0.6556 65.56%
Reproductive toxicity - 0.6889 68.89%
Mitochondrial toxicity - 0.9000 90.00%
Nephrotoxicity + 0.4903 49.03%
Acute Oral Toxicity (c) III 0.5779 57.79%
Estrogen receptor binding + 0.7652 76.52%
Androgen receptor binding - 0.6611 66.11%
Thyroid receptor binding + 0.5803 58.03%
Glucocorticoid receptor binding + 0.7048 70.48%
Aromatase binding - 0.6095 60.95%
PPAR gamma - 0.5828 58.28%
Honey bee toxicity - 0.8262 82.62%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5245 52.45%
Fish aquatic toxicity + 0.9627 96.27%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.07% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.32% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.13% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.94% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 84.34% 92.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.68% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.76% 97.25%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.64% 96.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.38% 99.17%

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 10401631
LOTUS LTS0149939
wikiData Q105035587