Coibacin D

Details

• Internal ID: 456d3ed5-1e80-4141-87e1-b608ad1b38d1
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: (2R)-2-[(5E,8E)-9-chloro-8-methylnona-5,8-dienyl]-2,3-dihydropyran-6-one
• InChI: InChI=1S/C15H21ClO2/c1-13(12-16)8-5-3-2-4-6-9-14-10-7-11-15(17)18-14/h3,5,7,11-12,14H,2,4,6,8-10H2,1H3/b5-3+,13-12+/t14-/m1/s1
• InChI Key: VLBAJBDZRVUUIE-XCKYQUDOSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₁ClO₂
• Molecular Weight: 268.78 g/mol
• Exact Mass: 268.1230076 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 4.51
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	+	0.7848	78.48%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6038	60.38%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.8677	86.77%
OATP1B3 inhibitior	+	0.9494	94.94%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.5727	57.27%
P-glycoprotein inhibitior	-	0.8589	85.89%
P-glycoprotein substrate	-	0.7358	73.58%
CYP3A4 substrate	+	0.5632	56.32%
CYP2C9 substrate	-	0.6150	61.50%
CYP2D6 substrate	-	0.8964	89.64%
CYP3A4 inhibition	-	0.7810	78.10%
CYP2C9 inhibition	-	0.8865	88.65%
CYP2C19 inhibition	-	0.6568	65.68%
CYP2D6 inhibition	-	0.9215	92.15%
CYP1A2 inhibition	-	0.7399	73.99%
CYP2C8 inhibition	-	0.8629	86.29%
CYP inhibitory promiscuity	-	0.8087	80.87%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7384	73.84%
Carcinogenicity (trinary)	Non-required	0.5483	54.83%
Eye corrosion	-	0.5953	59.53%
Eye irritation	-	0.7485	74.85%
Skin irritation	-	0.6275	62.75%
Skin corrosion	-	0.9147	91.47%
Ames mutagenesis	-	0.5570	55.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7661	76.61%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.6302	63.02%
skin sensitisation	+	0.5671	56.71%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.5549	55.49%
Acute Oral Toxicity (c)	III	0.6888	68.88%
Estrogen receptor binding	+	0.7850	78.50%
Androgen receptor binding	-	0.8050	80.50%
Thyroid receptor binding	+	0.5419	54.19%
Glucocorticoid receptor binding	+	0.5735	57.35%
Aromatase binding	+	0.6773	67.73%
PPAR gamma	-	0.5353	53.53%
Honey bee toxicity	-	0.9039	90.39%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.8453	84.53%

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	91.84%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.74%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	88.55%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.27%	99.17%
CHEMBL2581	P07339	Cathepsin D	88.15%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.40%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	87.30%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.74%	96.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.68%	90.08%
CHEMBL1829	O15379	Histone deacetylase 3	81.75%	95.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.18%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102452154
• LOTUS: LTS0002994
• wikiData: Q105288241