Pyriferine B

Details

• Internal ID: 4ff9fddd-4ce5-4e52-870c-99bd5ca1a904
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters
• IUPAC Name: (7R)-7-amino-2-[hydroxy-(3-methoxy-6-methylidene-2-oxocyclohexylidene)methyl]-2-methyl-1,3-oxazocane-4,8-dione
• SMILES (Canonical): CC1(NC(=O)CCC(C(=O)O1)N)C(=C2C(=C)CCC(C2=O)OC)O
• SMILES (Isomeric): CC1(NC(=O)CC[C@H](C(=O)O1)N)C(=C2C(=C)CCC(C2=O)OC)O
• InChI: InChI=1S/C16H22N2O6/c1-8-4-6-10(23-3)13(20)12(8)14(21)16(2)18-11(19)7-5-9(17)15(22)24-16/h9-10,21H,1,4-7,17H2,2-3H3,(H,18,19)/t9-,10?,16?/m1/s1
• InChI Key: YUDSMXMSHGHVHO-PWGATLRDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂N₂O₆
• Molecular Weight: 338.36 g/mol
• Exact Mass: 338.14778643 g/mol
• Topological Polar Surface Area (TPSA): 128.00 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): 0.23
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5234	52.34%
Caco-2	-	0.5935	59.35%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4167	41.67%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.9107	91.07%
OATP1B3 inhibitior	+	0.9379	93.79%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8893	88.93%
BSEP inhibitior	-	0.9135	91.35%
P-glycoprotein inhibitior	-	0.8014	80.14%
P-glycoprotein substrate	-	0.7053	70.53%
CYP3A4 substrate	+	0.5979	59.79%
CYP2C9 substrate	-	0.7935	79.35%
CYP2D6 substrate	-	0.8620	86.20%
CYP3A4 inhibition	-	0.8627	86.27%
CYP2C9 inhibition	-	0.8698	86.98%
CYP2C19 inhibition	-	0.8846	88.46%
CYP2D6 inhibition	-	0.9399	93.99%
CYP1A2 inhibition	-	0.8898	88.98%
CYP2C8 inhibition	-	0.5791	57.91%
CYP inhibitory promiscuity	-	0.9598	95.98%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5432	54.32%
Eye corrosion	-	0.9852	98.52%
Eye irritation	-	0.9614	96.14%
Skin irritation	-	0.7630	76.30%
Skin corrosion	-	0.9219	92.19%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4367	43.67%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.8525	85.25%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.6304	63.04%
Acute Oral Toxicity (c)	III	0.5697	56.97%
Estrogen receptor binding	-	0.5377	53.77%
Androgen receptor binding	+	0.5879	58.79%
Thyroid receptor binding	+	0.5608	56.08%
Glucocorticoid receptor binding	+	0.7023	70.23%
Aromatase binding	-	0.5320	53.20%
PPAR gamma	+	0.5218	52.18%
Honey bee toxicity	-	0.8442	84.42%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	-	0.5920	59.20%

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	98.26%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.13%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.43%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.53%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.86%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.14%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.96%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.74%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.00%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	82.54%	91.19%
CHEMBL3820	P35557	Hexokinase type IV	82.51%	91.96%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.61%	97.25%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.29%	92.88%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583680
• LOTUS: LTS0019269
• wikiData: Q75065395