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Fradic acid A

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 14a7f8a2-9b7e-47f9-8dd8-ea2add135fbe
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
IUPAC Name (2S,4S,5S)-4-[(1E,3E,5E)-6-carboxyhexa-1,3,5-trienyl]-2,5-dimethyl-1,3-dioxolane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C13H16O6/c1-9-10(19-13(2,18-9)12(16)17)7-5-3-4-6-8-11(14)15/h3-10H,1-2H3,(H,14,15)(H,16,17)/b4-3+,7-5+,8-6+/t9-,10-,13-/m0/s1
InChI Key RPBJCRSEGUSGHK-SGKIGDJLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C13H16O6
Molecular Weight 268.26 g/mol
Exact Mass 268.09468823 g/mol
Topological Polar Surface Area (TPSA) 93.10 Ų
XlogP 1.20
Atomic LogP (AlogP) 1.34
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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1556003-62-3
(2S,4S,5S)-4-[(1E,3E,5E)-6-carboxyhexa-1,3,5-trienyl]-2,5-dimethyl-1,3-dioxolane-2-carboxylic acid

2D Structure

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2D Structure of Fradic acid A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7755 77.55%
Caco-2 + 0.6690 66.90%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8203 82.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9078 90.78%
OATP1B3 inhibitior + 0.9311 93.11%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.8667 86.67%
P-glycoprotein inhibitior - 0.9075 90.75%
P-glycoprotein substrate - 0.9084 90.84%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate + 0.6025 60.25%
CYP2D6 substrate - 0.9148 91.48%
CYP3A4 inhibition - 0.9354 93.54%
CYP2C9 inhibition - 0.9274 92.74%
CYP2C19 inhibition - 0.9215 92.15%
CYP2D6 inhibition - 0.9638 96.38%
CYP1A2 inhibition - 0.8839 88.39%
CYP2C8 inhibition - 0.8401 84.01%
CYP inhibitory promiscuity - 0.9156 91.56%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7987 79.87%
Carcinogenicity (trinary) Non-required 0.5399 53.99%
Eye corrosion - 0.8281 82.81%
Eye irritation - 0.9587 95.87%
Skin irritation - 0.5625 56.25%
Skin corrosion - 0.7571 75.71%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4847 48.47%
Micronuclear - 0.5500 55.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.6618 66.18%
Respiratory toxicity - 0.6556 65.56%
Reproductive toxicity + 0.5111 51.11%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity + 0.5370 53.70%
Acute Oral Toxicity (c) III 0.7156 71.56%
Estrogen receptor binding - 0.5188 51.88%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding - 0.6062 60.62%
Glucocorticoid receptor binding - 0.6617 66.17%
Aromatase binding + 0.5351 53.51%
PPAR gamma + 0.5833 58.33%
Honey bee toxicity - 0.8633 86.33%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.7624 76.24%

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 87.75% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 87.61% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 82.06% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.95% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.92% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.56% 96.09%

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 139585620
LOTUS LTS0153562
wikiData Q77483790