(2e,6e,8e)-N-(2-hydroxy-2-methylpropyl)-10-oxo-2,6,8-decatrienamide

Details

• Internal ID: f63dd412-583e-4bd1-a18e-a72020eae484
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (2E,6E,8E)-N-(2-hydroxy-2-methylpropyl)-10-oxodeca-2,6,8-trienamide
• InChI: InChI=1S/C14H21NO3/c1-14(2,18)12-15-13(17)10-8-6-4-3-5-7-9-11-16/h3,5,7-11,18H,4,6,12H2,1-2H3,(H,15,17)/b5-3+,9-7+,10-8+
• InChI Key: VHSAEFITJMNRDX-MWZJNRMFSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₁NO₃
• Molecular Weight: 251.32 g/mol
• Exact Mass: 251.15214353 g/mol
• Topological Polar Surface Area (TPSA): 66.40 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.52
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8824	88.24%
Caco-2	+	0.5451	54.51%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8198	81.98%
OATP2B1 inhibitior	-	0.8608	86.08%
OATP1B1 inhibitior	+	0.8761	87.61%
OATP1B3 inhibitior	+	0.9509	95.09%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5468	54.68%
P-glycoprotein inhibitior	-	0.9222	92.22%
P-glycoprotein substrate	-	0.7854	78.54%
CYP3A4 substrate	-	0.5164	51.64%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.8848	88.48%
CYP3A4 inhibition	-	0.7417	74.17%
CYP2C9 inhibition	-	0.8299	82.99%
CYP2C19 inhibition	-	0.8186	81.86%
CYP2D6 inhibition	-	0.9091	90.91%
CYP1A2 inhibition	-	0.8961	89.61%
CYP2C8 inhibition	-	0.8741	87.41%
CYP inhibitory promiscuity	-	0.8712	87.12%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7311	73.11%
Carcinogenicity (trinary)	Non-required	0.6575	65.75%
Eye corrosion	-	0.9521	95.21%
Eye irritation	-	0.8471	84.71%
Skin irritation	-	0.7835	78.35%
Skin corrosion	-	0.9224	92.24%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7513	75.13%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.9060	90.60%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.6028	60.28%
Acute Oral Toxicity (c)	III	0.6609	66.09%
Estrogen receptor binding	-	0.5212	52.12%
Androgen receptor binding	-	0.5421	54.21%
Thyroid receptor binding	-	0.5554	55.54%
Glucocorticoid receptor binding	-	0.5970	59.70%
Aromatase binding	-	0.5468	54.68%
PPAR gamma	+	0.5654	56.54%
Honey bee toxicity	-	0.9297	92.97%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	-	0.8610	86.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	93.24%	89.34%
CHEMBL2581	P07339	Cathepsin D	90.21%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.61%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	85.61%	94.73%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.16%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.18%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.49%	94.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.47%	91.11%

Plants that contains it

• Zanthoxylum bungeanum

Cross-Links

• PubChem: 166033765
• LOTUS: LTS0141011
• wikiData: Q105286592