Sarmentosamide

Details

• Internal ID: 993e6a5d-d956-44eb-bc8d-9ab2d1af20a6
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
• IUPAC Name: (E,4S)-4-[[(2Z,4E)-hexa-2,4-dienoyl]amino]-2-methylpent-2-enamide
• InChI: InChI=1S/C12H18N2O2/c1-4-5-6-7-11(15)14-10(3)8-9(2)12(13)16/h4-8,10H,1-3H3,(H2,13,16)(H,14,15)/b5-4+,7-6-,9-8+/t10-/m0/s1
• InChI Key: RLRAXUHUWIIGIW-MSZNJUQXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈N₂O₂
• Molecular Weight: 222.28 g/mol
• Exact Mass: 222.136827821 g/mol
• Topological Polar Surface Area (TPSA): 72.20 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.05
• 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	+	0.9900	99.00%
Caco-2	+	0.7480	74.80%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4584	45.84%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9182	91.82%
OATP1B3 inhibitior	+	0.9519	95.19%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7447	74.47%
P-glycoprotein inhibitior	-	0.9580	95.80%
P-glycoprotein substrate	-	0.7858	78.58%
CYP3A4 substrate	-	0.5466	54.66%
CYP2C9 substrate	-	0.6133	61.33%
CYP2D6 substrate	-	0.8894	88.94%
CYP3A4 inhibition	-	0.8119	81.19%
CYP2C9 inhibition	-	0.8168	81.68%
CYP2C19 inhibition	-	0.9050	90.50%
CYP2D6 inhibition	-	0.9181	91.81%
CYP1A2 inhibition	-	0.8938	89.38%
CYP2C8 inhibition	-	0.9503	95.03%
CYP inhibitory promiscuity	-	0.9148	91.48%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5657	56.57%
Carcinogenicity (trinary)	Non-required	0.3736	37.36%
Eye corrosion	-	0.6190	61.90%
Eye irritation	-	0.7880	78.80%
Skin irritation	-	0.7722	77.22%
Skin corrosion	-	0.9337	93.37%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.9277	92.77%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.5767	57.67%
Acute Oral Toxicity (c)	III	0.6346	63.46%
Estrogen receptor binding	+	0.6668	66.68%
Androgen receptor binding	-	0.6998	69.98%
Thyroid receptor binding	-	0.6948	69.48%
Glucocorticoid receptor binding	-	0.5919	59.19%
Aromatase binding	+	0.5347	53.47%
PPAR gamma	-	0.7288	72.88%
Honey bee toxicity	-	0.7813	78.13%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	-	0.6940	69.40%

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	90.01%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.33%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.60%	96.47%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.19%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	85.86%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.80%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.35%	99.17%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.28%	95.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.86%	93.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.33%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584912
• LOTUS: LTS0014874
• wikiData: Q77377943