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Talarodiolide

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 a4bc61e9-b0c0-43c5-ad1a-3059594647e2
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
IUPAC Name (3Z,9Z)-4,10-dimethyl-1,7-dioxacyclododeca-3,9-diene-2,8-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C12H16O4/c1-9-3-5-15-12(14)8-10(2)4-6-16-11(13)7-9/h7-8H,3-6H2,1-2H3/b9-7-,10-8-
InChI Key CBHNZDJUUAXCBA-XOHWUJONSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C12H16O4
Molecular Weight 224.25 g/mol
Exact Mass 224.10485899 g/mol
Topological Polar Surface Area (TPSA) 52.60 Ų
XlogP 1.20
Atomic LogP (AlogP) 1.76
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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(3Z,9Z)-4,10-dimethyl-1,7-dioxacyclododeca-3,9-diene-2,8-dione
RefChem:187243
CHEBI:216269

2D Structure

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2D Structure of Talarodiolide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9806 98.06%
Caco-2 + 0.8908 89.08%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.8286 82.86%
Subcellular localzation Mitochondria 0.6265 62.65%
OATP2B1 inhibitior - 0.8547 85.47%
OATP1B1 inhibitior + 0.9660 96.60%
OATP1B3 inhibitior + 0.9527 95.27%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.8599 85.99%
P-glycoprotein inhibitior - 0.9207 92.07%
P-glycoprotein substrate - 0.9744 97.44%
CYP3A4 substrate - 0.7040 70.40%
CYP2C9 substrate + 0.5814 58.14%
CYP2D6 substrate - 0.9053 90.53%
CYP3A4 inhibition - 0.9254 92.54%
CYP2C9 inhibition - 0.8812 88.12%
CYP2C19 inhibition - 0.8642 86.42%
CYP2D6 inhibition - 0.8635 86.35%
CYP1A2 inhibition - 0.6616 66.16%
CYP2C8 inhibition - 0.9923 99.23%
CYP inhibitory promiscuity - 0.9733 97.33%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7728 77.28%
Carcinogenicity (trinary) Non-required 0.5959 59.59%
Eye corrosion - 0.7869 78.69%
Eye irritation + 0.9439 94.39%
Skin irritation - 0.6637 66.37%
Skin corrosion - 0.8962 89.62%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5520 55.20%
Micronuclear - 0.8500 85.00%
Hepatotoxicity + 0.7375 73.75%
skin sensitisation - 0.6878 68.78%
Respiratory toxicity - 0.6556 65.56%
Reproductive toxicity - 0.6111 61.11%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity + 0.6750 67.50%
Acute Oral Toxicity (c) III 0.5963 59.63%
Estrogen receptor binding + 0.5317 53.17%
Androgen receptor binding + 0.5771 57.71%
Thyroid receptor binding - 0.7709 77.09%
Glucocorticoid receptor binding - 0.5868 58.68%
Aromatase binding - 0.6358 63.58%
PPAR gamma - 0.7933 79.33%
Honey bee toxicity - 0.9370 93.70%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8656 86.56%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.74% 95.56%
CHEMBL2581 P07339 Cathepsin D 91.30% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 89.01% 89.63%
CHEMBL3401 O75469 Pregnane X receptor 82.24% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.84% 91.11%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.22% 93.40%

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 146684118
LOTUS LTS0166494
wikiData Q104952375