Gallicynoic Acid G

Details

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Internal ID a8958e74-60ad-480c-8cd3-cbfe8b26a5fd
Taxonomy Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives
IUPAC Name (5S,8R)-5,8-dihydroxydodec-6-ynoic acid
SMILES (Canonical) CCCCC(C#CC(CCCC(=O)O)O)O
SMILES (Isomeric) CCCC[C@H](C#C[C@H](CCCC(=O)O)O)O
InChI InChI=1S/C12H20O4/c1-2-3-5-10(13)8-9-11(14)6-4-7-12(15)16/h10-11,13-14H,2-7H2,1H3,(H,15,16)/t10-,11+/m1/s1
InChI Key FFERRNKFKPTEJW-MNOVXSKESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C12H20O4
Molecular Weight 228.28 g/mol
Exact Mass 228.13615911 g/mol
Topological Polar Surface Area (TPSA) 77.80 Ų
XlogP 1.00
Atomic LogP (AlogP) 1.16
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Gallicynoic Acid G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9313 93.13%
Caco-2 - 0.5653 56.53%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7693 76.93%
OATP2B1 inhibitior - 0.8468 84.68%
OATP1B1 inhibitior + 0.9089 90.89%
OATP1B3 inhibitior + 0.9459 94.59%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.9293 92.93%
P-glycoprotein inhibitior - 0.9600 96.00%
P-glycoprotein substrate - 0.9166 91.66%
CYP3A4 substrate - 0.6644 66.44%
CYP2C9 substrate - 0.5816 58.16%
CYP2D6 substrate - 0.8593 85.93%
CYP3A4 inhibition - 0.8701 87.01%
CYP2C9 inhibition - 0.8898 88.98%
CYP2C19 inhibition - 0.8886 88.86%
CYP2D6 inhibition - 0.9433 94.33%
CYP1A2 inhibition + 0.5354 53.54%
CYP2C8 inhibition - 0.9684 96.84%
CYP inhibitory promiscuity - 0.9202 92.02%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7135 71.35%
Carcinogenicity (trinary) Non-required 0.7421 74.21%
Eye corrosion + 0.5953 59.53%
Eye irritation + 0.6476 64.76%
Skin irritation + 0.5000 50.00%
Skin corrosion + 0.9508 95.08%
Ames mutagenesis - 1.0000 100.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6674 66.74%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.5395 53.95%
skin sensitisation - 0.7617 76.17%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity - 0.8531 85.31%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.6809 68.09%
Acute Oral Toxicity (c) III 0.7019 70.19%
Estrogen receptor binding - 0.5576 55.76%
Androgen receptor binding - 0.7485 74.85%
Thyroid receptor binding + 0.6159 61.59%
Glucocorticoid receptor binding + 0.5486 54.86%
Aromatase binding - 0.6018 60.18%
PPAR gamma - 0.5355 53.55%
Honey bee toxicity - 0.9829 98.29%
Biodegradation + 0.5250 52.50%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.6932 69.32%

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 97.62% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.58% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 94.84% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.28% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.13% 93.56%
CHEMBL1907 P15144 Aminopeptidase N 88.58% 93.31%
CHEMBL1781 P11387 DNA topoisomerase I 83.92% 97.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.66% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.77% 100.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.62% 96.00%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 80.12% 85.94%

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 24800367
NPASS NPC15535
LOTUS LTS0188099
wikiData Q77517202