Ochramide C

Details

• Internal ID: 0440ed48-a6f2-4b25-a4f5-2707e3f7edb1
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrazines
• IUPAC Name: 6-(1-hydroxy-2-methylpropyl)-3-[(1R)-1-methoxy-2-methylpropyl]-1H-pyrazin-2-one
• SMILES (Canonical): CC(C)C(C1=CN=C(C(=O)N1)C(C(C)C)OC)O
• SMILES (Isomeric): CC(C)[C@H](C1=NC=C(NC1=O)C(C(C)C)O)OC
• InChI: InChI=1S/C13H22N2O3/c1-7(2)11(16)9-6-14-10(13(17)15-9)12(18-5)8(3)4/h6-8,11-12,16H,1-5H3,(H,15,17)/t11?,12-/m1/s1
• InChI Key: ROKVPHNPQRABAR-PIJUOVFKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₂N₂O₃
• Molecular Weight: 254.33 g/mol
• Exact Mass: 254.16304257 g/mol
• Topological Polar Surface Area (TPSA): 70.90 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.80
• H-Bond Acceptor: 4
• 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	+	0.9588	95.88%
Caco-2	+	0.5352	53.52%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.9213	92.13%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9359	93.59%
OATP1B3 inhibitior	+	0.9520	95.20%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9702	97.02%
P-glycoprotein inhibitior	-	0.9307	93.07%
P-glycoprotein substrate	-	0.9100	91.00%
CYP3A4 substrate	-	0.6081	60.81%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8855	88.55%
CYP3A4 inhibition	-	0.8423	84.23%
CYP2C9 inhibition	-	0.9594	95.94%
CYP2C19 inhibition	-	0.7597	75.97%
CYP2D6 inhibition	-	0.9524	95.24%
CYP1A2 inhibition	+	0.5425	54.25%
CYP2C8 inhibition	-	0.9500	95.00%
CYP inhibitory promiscuity	-	0.9437	94.37%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8611	86.11%
Carcinogenicity (trinary)	Non-required	0.7163	71.63%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.6543	65.43%
Skin irritation	-	0.8518	85.18%
Skin corrosion	-	0.9654	96.54%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5339	53.39%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	-	0.5162	51.62%
skin sensitisation	-	0.9083	90.83%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.5544	55.44%
Acute Oral Toxicity (c)	III	0.6926	69.26%
Estrogen receptor binding	-	0.6274	62.74%
Androgen receptor binding	-	0.6102	61.02%
Thyroid receptor binding	-	0.5572	55.72%
Glucocorticoid receptor binding	-	0.6960	69.60%
Aromatase binding	-	0.5130	51.30%
PPAR gamma	-	0.7807	78.07%
Honey bee toxicity	-	0.8521	85.21%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	-	0.8599	85.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.76%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.53%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.03%	94.45%
CHEMBL2535	P11166	Glucose transporter	89.84%	98.75%
CHEMBL1937	Q92769	Histone deacetylase 2	89.36%	94.75%
CHEMBL2424504	P29375	Lysine-specific demethylase 5A	89.26%	99.23%
CHEMBL2581	P07339	Cathepsin D	86.77%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.44%	99.23%
CHEMBL4208	P20618	Proteasome component C5	86.26%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.15%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.02%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.56%	90.08%
CHEMBL3401	O75469	Pregnane X receptor	82.90%	94.73%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.84%	92.88%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.30%	99.17%
CHEMBL3310	Q96DB2	Histone deacetylase 11	80.95%	88.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684483
• LOTUS: LTS0216787
• wikiData: Q105242284