Nocardiopyrone B

Details

• Internal ID: 5f224a50-ed55-4aa4-83a8-b6dfc30218a1
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 5-(hydroxymethyl)-3-methyl-6-[(2R)-pentan-2-yl]pyran-2-one
• SMILES (Canonical): CCCC(C)C1=C(C=C(C(=O)O1)C)CO
• SMILES (Isomeric): CCC[C@@H](C)C1=C(C=C(C(=O)O1)C)CO
• InChI: InChI=1S/C12H18O3/c1-4-5-8(2)11-10(7-13)6-9(3)12(14)15-11/h6,8,13H,4-5,7H2,1-3H3/t8-/m1/s1
• InChI Key: IXEAFHNHJURTOB-MRVPVSSYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₃
• Molecular Weight: 210.27 g/mol
• Exact Mass: 210.125594432 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.34
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9863	98.63%
Caco-2	+	0.9134	91.34%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7900	79.00%
OATP2B1 inhibitior	-	0.8501	85.01%
OATP1B1 inhibitior	+	0.9056	90.56%
OATP1B3 inhibitior	+	0.9388	93.88%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.6678	66.78%
P-glycoprotein inhibitior	-	0.9308	93.08%
P-glycoprotein substrate	-	0.9297	92.97%
CYP3A4 substrate	-	0.6195	61.95%
CYP2C9 substrate	-	0.5773	57.73%
CYP2D6 substrate	-	0.8650	86.50%
CYP3A4 inhibition	-	0.7681	76.81%
CYP2C9 inhibition	-	0.7591	75.91%
CYP2C19 inhibition	-	0.5691	56.91%
CYP2D6 inhibition	-	0.9353	93.53%
CYP1A2 inhibition	+	0.6023	60.23%
CYP2C8 inhibition	-	0.9509	95.09%
CYP inhibitory promiscuity	-	0.8837	88.37%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.7131	71.31%
Eye corrosion	-	0.9699	96.99%
Eye irritation	-	0.8692	86.92%
Skin irritation	-	0.7064	70.64%
Skin corrosion	-	0.9421	94.21%
Ames mutagenesis	-	0.6983	69.83%
Human Ether-a-go-go-Related Gene inhibition	-	0.6994	69.94%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5823	58.23%
skin sensitisation	-	0.6636	66.36%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	-	0.7183	71.83%
Acute Oral Toxicity (c)	III	0.6751	67.51%
Estrogen receptor binding	-	0.8409	84.09%
Androgen receptor binding	-	0.7313	73.13%
Thyroid receptor binding	-	0.6220	62.20%
Glucocorticoid receptor binding	-	0.6058	60.58%
Aromatase binding	-	0.7901	79.01%
PPAR gamma	-	0.5957	59.57%
Honey bee toxicity	-	0.9587	95.87%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9397	93.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.57%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	95.20%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.51%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.36%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.74%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.37%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.47%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.98%	89.00%
CHEMBL1907	P15144	Aminopeptidase N	81.44%	93.31%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.27%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71600059
• LOTUS: LTS0089591
• wikiData: Q77372333