Dankamide

Details

• Internal ID: 378ab402-924d-49c7-b804-d5ea38a7555f
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: (3R)-8-amino-3,5-dimethyl-8-oxoocta-4,6-dienoic acid
• SMILES (Canonical): CC(CC(=O)O)C=C(C)C=CC(=O)N
• SMILES (Isomeric): C[C@H](CC(=O)O)C=C(C)C=CC(=O)N
• InChI: InChI=1S/C10H15NO3/c1-7(3-4-9(11)12)5-8(2)6-10(13)14/h3-5,8H,6H2,1-2H3,(H2,11,12)(H,13,14)/t8-/m0/s1
• InChI Key: IMOQARKVTAXVLY-QMMMGPOBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₅NO₃
• Molecular Weight: 197.23 g/mol
• Exact Mass: 197.10519334 g/mol
• Topological Polar Surface Area (TPSA): 80.40 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.08
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9670	96.70%
Caco-2	+	0.7721	77.21%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5109	51.09%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9482	94.82%
OATP1B3 inhibitior	+	0.9463	94.63%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9304	93.04%
P-glycoprotein inhibitior	-	0.9903	99.03%
P-glycoprotein substrate	-	0.8952	89.52%
CYP3A4 substrate	-	0.6200	62.00%
CYP2C9 substrate	+	0.7872	78.72%
CYP2D6 substrate	-	0.8951	89.51%
CYP3A4 inhibition	-	0.9381	93.81%
CYP2C9 inhibition	-	0.8835	88.35%
CYP2C19 inhibition	-	0.9356	93.56%
CYP2D6 inhibition	-	0.9305	93.05%
CYP1A2 inhibition	-	0.8902	89.02%
CYP2C8 inhibition	-	0.9669	96.69%
CYP inhibitory promiscuity	-	0.9743	97.43%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6215	62.15%
Carcinogenicity (trinary)	Non-required	0.5149	51.49%
Eye corrosion	-	0.9395	93.95%
Eye irritation	-	0.6554	65.54%
Skin irritation	-	0.7902	79.02%
Skin corrosion	-	0.9365	93.65%
Ames mutagenesis	-	0.8237	82.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.7796	77.96%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8965	89.65%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.7748	77.48%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.6571	65.71%
Acute Oral Toxicity (c)	III	0.6177	61.77%
Estrogen receptor binding	-	0.9254	92.54%
Androgen receptor binding	-	0.8314	83.14%
Thyroid receptor binding	-	0.9034	90.34%
Glucocorticoid receptor binding	-	0.8202	82.02%
Aromatase binding	-	0.8124	81.24%
PPAR gamma	-	0.7202	72.02%
Honey bee toxicity	-	0.9401	94.01%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	-	0.4788	47.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.54%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.09%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.50%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.61%	94.45%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.33%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	82.62%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585449
• LOTUS: LTS0008712
• wikiData: Q77422709