Gallicynoic Acid D

Details

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Internal ID 7746d27e-7ac3-4d06-9c14-0f44f3f3942b
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
IUPAC Name (Z,11S,14R)-11,14-dihydroxyoctadec-9-en-12-ynoic acid
SMILES (Canonical) CCCCC(C#CC(C=CCCCCCCCC(=O)O)O)O
SMILES (Isomeric) CCCC[C@H](C#C[C@H](/C=C\CCCCCCCC(=O)O)O)O
InChI InChI=1S/C18H30O4/c1-2-3-11-16(19)14-15-17(20)12-9-7-5-4-6-8-10-13-18(21)22/h9,12,16-17,19-20H,2-8,10-11,13H2,1H3,(H,21,22)/b12-9-/t16-,17+/m1/s1
InChI Key ABCUJZSRBYAWAE-CDLZWKSISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C18H30O4
Molecular Weight 310.40 g/mol
Exact Mass 310.21440943 g/mol
Topological Polar Surface Area (TPSA) 77.80 Ų
XlogP 3.70
Atomic LogP (AlogP) 3.27
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Gallicynoic Acid D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9621 96.21%
Caco-2 - 0.5217 52.17%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6881 68.81%
OATP2B1 inhibitior - 0.8504 85.04%
OATP1B1 inhibitior + 0.7795 77.95%
OATP1B3 inhibitior + 0.9049 90.49%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.8779 87.79%
P-glycoprotein inhibitior - 0.8409 84.09%
P-glycoprotein substrate - 0.8411 84.11%
CYP3A4 substrate - 0.5606 56.06%
CYP2C9 substrate + 0.6040 60.40%
CYP2D6 substrate - 0.8586 85.86%
CYP3A4 inhibition - 0.7860 78.60%
CYP2C9 inhibition - 0.8607 86.07%
CYP2C19 inhibition - 0.8718 87.18%
CYP2D6 inhibition - 0.9324 93.24%
CYP1A2 inhibition + 0.6364 63.64%
CYP2C8 inhibition - 0.8733 87.33%
CYP inhibitory promiscuity - 0.8665 86.65%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.7435 74.35%
Carcinogenicity (trinary) Non-required 0.7427 74.27%
Eye corrosion - 0.7060 70.60%
Eye irritation - 0.8061 80.61%
Skin irritation - 0.6250 62.50%
Skin corrosion - 0.7612 76.12%
Ames mutagenesis - 0.9100 91.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3995 39.95%
Micronuclear - 0.9400 94.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.6129 61.29%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity - 0.8608 86.08%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.7833 78.33%
Acute Oral Toxicity (c) III 0.4469 44.69%
Estrogen receptor binding + 0.5954 59.54%
Androgen receptor binding - 0.6576 65.76%
Thyroid receptor binding + 0.6339 63.39%
Glucocorticoid receptor binding - 0.5773 57.73%
Aromatase binding - 0.7109 71.09%
PPAR gamma + 0.8090 80.90%
Honey bee toxicity - 0.9607 96.07%
Biodegradation + 0.5500 55.00%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9717 97.17%

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 98.16% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.65% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 95.64% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.37% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.68% 93.56%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 89.58% 85.94%
CHEMBL236 P41143 Delta opioid receptor 89.28% 99.35%
CHEMBL1781 P11387 DNA topoisomerase I 89.23% 97.00%
CHEMBL1907 P15144 Aminopeptidase N 88.61% 93.31%
CHEMBL230 P35354 Cyclooxygenase-2 88.12% 89.63%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 87.05% 92.08%
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 85.91% 92.26%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.70% 97.29%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.38% 91.11%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.92% 96.47%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 84.69% 91.81%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 84.26% 96.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.87% 100.00%
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%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.13% 95.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.70% 93.00%
CHEMBL268 P43235 Cathepsin K 80.58% 96.85%

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 24800194
NPASS NPC172944
LOTUS LTS0172591
wikiData Q77512775