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Phycodioic acid

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 6064a441-0436-4aa4-820d-b403f2d1224d
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
IUPAC Name (2E,4Z)-deca-2,4-dienedioic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C10H14O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1,3,5,7H,2,4,6,8H2,(H,11,12)(H,13,14)/b3-1-,7-5+
InChI Key FRWVXIATCBRYHA-JVUUZCKLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C10H14O4
Molecular Weight 198.22 g/mol
Exact Mass 198.08920892 g/mol
Topological Polar Surface Area (TPSA) 74.60 Ų
XlogP 1.50
Atomic LogP (AlogP) 1.83
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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RefChem:174013
CHEBI:215536
(2E,4Z)-deca-2,4-dienedioic acid

2D Structure

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2D Structure of Phycodioic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6955 69.55%
Caco-2 + 0.6376 63.76%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.8549 85.49%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8593 85.93%
OATP1B3 inhibitior + 0.9510 95.10%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.8603 86.03%
P-glycoprotein inhibitior - 0.9906 99.06%
P-glycoprotein substrate - 0.9678 96.78%
CYP3A4 substrate - 0.6535 65.35%
CYP2C9 substrate - 0.7709 77.09%
CYP2D6 substrate - 0.8879 88.79%
CYP3A4 inhibition - 0.9143 91.43%
CYP2C9 inhibition - 0.9473 94.73%
CYP2C19 inhibition - 0.9688 96.88%
CYP2D6 inhibition - 0.9646 96.46%
CYP1A2 inhibition - 0.8339 83.39%
CYP2C8 inhibition - 0.9381 93.81%
CYP inhibitory promiscuity - 0.9844 98.44%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7435 74.35%
Carcinogenicity (trinary) Non-required 0.7152 71.52%
Eye corrosion + 0.8396 83.96%
Eye irritation + 0.9736 97.36%
Skin irritation - 0.7393 73.93%
Skin corrosion - 0.5986 59.86%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6957 69.57%
Micronuclear - 0.9500 95.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.8310 83.10%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity - 0.8964 89.64%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7394 73.94%
Acute Oral Toxicity (c) III 0.5564 55.64%
Estrogen receptor binding - 0.7692 76.92%
Androgen receptor binding - 0.8174 81.74%
Thyroid receptor binding - 0.8288 82.88%
Glucocorticoid receptor binding - 0.5091 50.91%
Aromatase binding - 0.5930 59.30%
PPAR gamma + 0.5712 57.12%
Honey bee toxicity - 0.9622 96.22%
Biodegradation + 0.5500 55.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.7784 77.84%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 94.98% 99.17%
CHEMBL1781 P11387 DNA topoisomerase I 87.28% 97.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.51% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.31% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 82.19% 90.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.30% 96.95%

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 139588535
LOTUS LTS0241700
wikiData Q105000478