Collimonin D

Details

• Internal ID: 4931cdf5-9c64-4554-bccb-fe2181673a82
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: (E,6R,7R)-6,7-dihydroxyhexadec-9-en-11,13,15-triynoic acid
• InChI: InChI=1S/C16H18O4/c1-2-3-4-5-6-7-8-11-14(17)15(18)12-9-10-13-16(19)20/h1,7-8,14-15,17-18H,9-13H2,(H,19,20)/b8-7+/t14-,15-/m1/s1
• InChI Key: GEOVOVPJHKMMKC-FHFZEBMASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₄
• Molecular Weight: 274.31 g/mol
• Exact Mass: 274.12050905 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 0.94
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7295	72.95%
Caco-2	-	0.7772	77.72%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8175	81.75%
OATP2B1 inhibitior	-	0.8539	85.39%
OATP1B1 inhibitior	+	0.8656	86.56%
OATP1B3 inhibitior	+	0.9398	93.98%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9124	91.24%
P-glycoprotein inhibitior	-	0.9233	92.33%
P-glycoprotein substrate	-	0.8743	87.43%
CYP3A4 substrate	+	0.5053	50.53%
CYP2C9 substrate	-	0.7923	79.23%
CYP2D6 substrate	-	0.8469	84.69%
CYP3A4 inhibition	-	0.8927	89.27%
CYP2C9 inhibition	-	0.8535	85.35%
CYP2C19 inhibition	-	0.9144	91.44%
CYP2D6 inhibition	-	0.9545	95.45%
CYP1A2 inhibition	-	0.7461	74.61%
CYP2C8 inhibition	-	0.8944	89.44%
CYP inhibitory promiscuity	-	0.9628	96.28%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8020	80.20%
Carcinogenicity (trinary)	Non-required	0.6991	69.91%
Eye corrosion	-	0.6244	62.44%
Eye irritation	-	0.9422	94.22%
Skin irritation	-	0.6841	68.41%
Skin corrosion	-	0.8826	88.26%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6178	61.78%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.6842	68.42%
skin sensitisation	-	0.6466	64.66%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	-	0.9065	90.65%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.7536	75.36%
Acute Oral Toxicity (c)	III	0.5960	59.60%
Estrogen receptor binding	+	0.6574	65.74%
Androgen receptor binding	-	0.7175	71.75%
Thyroid receptor binding	-	0.5625	56.25%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.5343	53.43%
PPAR gamma	-	0.5786	57.86%
Honey bee toxicity	-	0.8791	87.91%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.7490	74.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	94.60%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.26%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	91.63%	83.82%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	90.12%	97.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.98%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.76%	98.95%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.80%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.28%	96.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.26%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	83.86%	90.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.18%	100.00%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	81.68%	96.00%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	81.56%	92.26%
CHEMBL1781	P11387	DNA topoisomerase I	81.04%	97.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591153
• LOTUS: LTS0216534
• wikiData: Q105007265