Phthoxazolin D

Details

• Internal ID: 839c0ce7-f1bc-4b6d-aaef-ba6c630375d0
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty amides
• IUPAC Name: (4Z,6E,8E)-3,10-dihydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienamide
• InChI: InChI=1S/C16H22N2O4/c1-11(14(20)16(2,3)15(17)21)7-5-4-6-8-12(19)13-9-18-10-22-13/h4-10,12,14,19-20H,1-3H3,(H2,17,21)/b5-4+,8-6+,11-7-
• InChI Key: OBCMTGWLFRNQNW-QWWNZSPHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂N₂O₄
• Molecular Weight: 306.36 g/mol
• Exact Mass: 306.15795719 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.64
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9122	91.22%
Caco-2	-	0.5194	51.94%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5296	52.96%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9072	90.72%
OATP1B3 inhibitior	+	0.9423	94.23%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.6996	69.96%
P-glycoprotein inhibitior	-	0.8169	81.69%
P-glycoprotein substrate	-	0.7821	78.21%
CYP3A4 substrate	-	0.5214	52.14%
CYP2C9 substrate	-	0.6039	60.39%
CYP2D6 substrate	-	0.8827	88.27%
CYP3A4 inhibition	-	0.9246	92.46%
CYP2C9 inhibition	-	0.6276	62.76%
CYP2C19 inhibition	-	0.8052	80.52%
CYP2D6 inhibition	-	0.8664	86.64%
CYP1A2 inhibition	-	0.6499	64.99%
CYP2C8 inhibition	-	0.6561	65.61%
CYP inhibitory promiscuity	-	0.6670	66.70%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.4978	49.78%
Eye corrosion	-	0.9840	98.40%
Eye irritation	-	0.9846	98.46%
Skin irritation	-	0.7799	77.99%
Skin corrosion	-	0.9387	93.87%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3823	38.23%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.5663	56.63%
skin sensitisation	-	0.8466	84.66%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.6393	63.93%
Acute Oral Toxicity (c)	III	0.5383	53.83%
Estrogen receptor binding	+	0.8143	81.43%
Androgen receptor binding	-	0.7183	71.83%
Thyroid receptor binding	+	0.6515	65.15%
Glucocorticoid receptor binding	+	0.5650	56.50%
Aromatase binding	+	0.7205	72.05%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8725	87.25%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.8207	82.07%

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	93.39%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.64%	89.34%
CHEMBL2581	P07339	Cathepsin D	90.99%	98.95%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	88.91%	93.65%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.56%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.50%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.87%	94.45%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.23%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.14%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	84.20%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.58%	93.56%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	82.12%	92.29%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	80.36%	83.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584066
• LOTUS: LTS0202376
• wikiData: Q77279112