Cepacin A

Details

• Internal ID: f199e487-db05-491d-a976-34e4102c5319
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• SMILES (Canonical): C#CC#CC=C=CCC(=O)C(C=CC1CCC(=O)O1)O
• SMILES (Isomeric): C#CC#CC=C=CCC(=O)C(/C=C/C1CCC(=O)O1)O
• InChI: InChI=1S/C16H14O4/c1-2-3-4-5-6-7-8-14(17)15(18)11-9-13-10-12-16(19)20-13/h1,5,7,9,11,13,15,18H,8,10,12H2/b11-9+
• InChI Key: JEIZSZALEPNPQG-PKNBQFBNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₄
• Molecular Weight: 270.28 g/mol
• Exact Mass: 270.08920892 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.92
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• 2(3H)-FURANONE, 4,5-DIHYDRO-5-(3-HYDROXY-4-OXODODECA-1,6,7-TRIEN-9,11-DIYNYL)-
• 4,5-Dihydro-5-(3-hydroxy-4-oxododeca-1,6,7-trien-9,11-diynyl)-2(3H)-furanone
• 91682-95-0

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9155	91.55%
Caco-2	-	0.8436	84.36%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8246	82.46%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8820	88.20%
OATP1B3 inhibitior	+	0.9422	94.22%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9390	93.90%
P-glycoprotein inhibitior	-	0.8975	89.75%
P-glycoprotein substrate	-	0.7773	77.73%
CYP3A4 substrate	+	0.5721	57.21%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8430	84.30%
CYP3A4 inhibition	-	0.8885	88.85%
CYP2C9 inhibition	-	0.9322	93.22%
CYP2C19 inhibition	-	0.9102	91.02%
CYP2D6 inhibition	-	0.9556	95.56%
CYP1A2 inhibition	-	0.8319	83.19%
CYP2C8 inhibition	-	0.7429	74.29%
CYP inhibitory promiscuity	-	0.9640	96.40%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8971	89.71%
Carcinogenicity (trinary)	Non-required	0.5401	54.01%
Eye corrosion	+	0.5264	52.64%
Eye irritation	-	0.9663	96.63%
Skin irritation	-	0.5319	53.19%
Skin corrosion	-	0.5126	51.26%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7186	71.86%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.6196	61.96%
skin sensitisation	-	0.7906	79.06%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.7462	74.62%
Acute Oral Toxicity (c)	III	0.4966	49.66%
Estrogen receptor binding	+	0.5503	55.03%
Androgen receptor binding	-	0.6626	66.26%
Thyroid receptor binding	-	0.6403	64.03%
Glucocorticoid receptor binding	+	0.6923	69.23%
Aromatase binding	-	0.5331	53.31%
PPAR gamma	+	0.5528	55.28%
Honey bee toxicity	-	0.8141	81.41%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	-	0.5994	59.94%

Targets

Proven Targets:

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	95.16%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.51%	97.25%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	89.45%	83.10%
CHEMBL2581	P07339	Cathepsin D	87.72%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.99%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.83%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.44%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.05%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.41%	99.17%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.01%	98.75%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.90%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6435506
• LOTUS: LTS0197934
• wikiData: Q105126112