Gallicynoic Acid B

Details

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Internal ID 1c225ba2-79a8-4863-8c5b-46540af30969
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
IUPAC Name (Z,8S,11R)-8,11-dihydroxypentadec-6-en-9-ynoic acid
SMILES (Canonical) CCCCC(C#CC(C=CCCCCC(=O)O)O)O
SMILES (Isomeric) CCCC[C@H](C#C[C@H](/C=C\CCCCC(=O)O)O)O
InChI InChI=1S/C15H24O4/c1-2-3-8-13(16)11-12-14(17)9-6-4-5-7-10-15(18)19/h6,9,13-14,16-17H,2-5,7-8,10H2,1H3,(H,18,19)/b9-6-/t13-,14+/m1/s1
InChI Key USYGFJALDRCDGW-CHOOUNKSSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C15H24O4
Molecular Weight 268.35 g/mol
Exact Mass 268.16745924 g/mol
Topological Polar Surface Area (TPSA) 77.80 Ų
XlogP 2.10
Atomic LogP (AlogP) 2.10
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Gallicynoic Acid B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9506 95.06%
Caco-2 + 0.5074 50.74%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7024 70.24%
OATP2B1 inhibitior - 0.8496 84.96%
OATP1B1 inhibitior + 0.7496 74.96%
OATP1B3 inhibitior + 0.9161 91.61%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.8540 85.40%
P-glycoprotein inhibitior - 0.9190 91.90%
P-glycoprotein substrate - 0.8501 85.01%
CYP3A4 substrate - 0.5765 57.65%
CYP2C9 substrate + 0.6040 60.40%
CYP2D6 substrate - 0.8586 85.86%
CYP3A4 inhibition - 0.7764 77.64%
CYP2C9 inhibition - 0.8663 86.63%
CYP2C19 inhibition - 0.8502 85.02%
CYP2D6 inhibition - 0.9289 92.89%
CYP1A2 inhibition + 0.6483 64.83%
CYP2C8 inhibition - 0.8898 88.98%
CYP inhibitory promiscuity - 0.8353 83.53%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7235 72.35%
Carcinogenicity (trinary) Non-required 0.7125 71.25%
Eye corrosion - 0.6402 64.02%
Eye irritation - 0.9190 91.90%
Skin irritation - 0.5137 51.37%
Skin corrosion + 0.6292 62.92%
Ames mutagenesis - 0.9200 92.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4075 40.75%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.5948 59.48%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity - 0.8866 88.66%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.7846 78.46%
Acute Oral Toxicity (c) III 0.5654 56.54%
Estrogen receptor binding + 0.6137 61.37%
Androgen receptor binding - 0.7180 71.80%
Thyroid receptor binding + 0.6724 67.24%
Glucocorticoid receptor binding - 0.4772 47.72%
Aromatase binding - 0.6579 65.79%
PPAR gamma + 0.7481 74.81%
Honey bee toxicity - 0.9607 96.07%
Biodegradation - 0.5000 50.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9393 93.93%

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
CHEMBL2581 P07339 Cathepsin D 98.15% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.21% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 94.75% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.62% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.68% 93.56%
CHEMBL236 P41143 Delta opioid receptor 89.36% 99.35%
CHEMBL1907 P15144 Aminopeptidase N 88.61% 93.31%
CHEMBL1781 P11387 DNA topoisomerase I 88.28% 97.00%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 85.88% 85.94%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 85.43% 96.00%
CHEMBL230 P35354 Cyclooxygenase-2 84.76% 89.63%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.63% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.41% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.06% 91.11%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 82.98% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.58% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.50% 91.19%
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 80.55% 92.26%
CHEMBL268 P43235 Cathepsin K 80.17% 96.85%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 80.14% 91.81%

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.
Chaenomeles sinensis

Cross-Links

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PubChem 24800193
NPASS NPC270263
LOTUS LTS0150504
wikiData Q77371620