Salinipyrone B

Details

• Internal ID: 10fabfdc-53dd-4bea-a0eb-96214596c2aa
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 4-hydroxy-6-[(1E,3Z,5S,6R)-6-hydroxy-3,5-dimethylocta-1,3-dienyl]-3,5-dimethylpyran-2-one
• InChI: InChI=1S/C17H24O4/c1-6-14(18)11(3)9-10(2)7-8-15-12(4)16(19)13(5)17(20)21-15/h7-9,11,14,18-19H,6H2,1-5H3/b8-7+,10-9-/t11-,14+/m0/s1
• InChI Key: ZAMAVOUZTQYUMR-IPBYJVNYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₄
• Molecular Weight: 292.40 g/mol
• Exact Mass: 292.16745924 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.33
• 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	+	0.9878	98.78%
Caco-2	+	0.7786	77.86%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7560	75.60%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7813	78.13%
OATP1B3 inhibitior	+	0.9595	95.95%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.5890	58.90%
P-glycoprotein inhibitior	-	0.8065	80.65%
P-glycoprotein substrate	-	0.7914	79.14%
CYP3A4 substrate	+	0.5075	50.75%
CYP2C9 substrate	+	0.6593	65.93%
CYP2D6 substrate	-	0.8579	85.79%
CYP3A4 inhibition	-	0.8098	80.98%
CYP2C9 inhibition	-	0.7414	74.14%
CYP2C19 inhibition	+	0.5509	55.09%
CYP2D6 inhibition	-	0.8979	89.79%
CYP1A2 inhibition	-	0.7532	75.32%
CYP2C8 inhibition	-	0.8587	85.87%
CYP inhibitory promiscuity	-	0.6500	65.00%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8472	84.72%
Carcinogenicity (trinary)	Non-required	0.6509	65.09%
Eye corrosion	-	0.9792	97.92%
Eye irritation	-	0.9663	96.63%
Skin irritation	-	0.5864	58.64%
Skin corrosion	-	0.9409	94.09%
Ames mutagenesis	-	0.6554	65.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5835	58.35%
Micronuclear	-	0.5282	52.82%
Hepatotoxicity	-	0.5717	57.17%
skin sensitisation	+	0.4873	48.73%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.7869	78.69%
Acute Oral Toxicity (c)	III	0.5773	57.73%
Estrogen receptor binding	+	0.8224	82.24%
Androgen receptor binding	-	0.5680	56.80%
Thyroid receptor binding	+	0.6883	68.83%
Glucocorticoid receptor binding	+	0.7333	73.33%
Aromatase binding	+	0.8448	84.48%
PPAR gamma	+	0.8858	88.58%
Honey bee toxicity	-	0.9322	93.22%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	+	0.9493	94.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.56%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.56%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.78%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	91.61%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.55%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.62%	85.14%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.73%	97.21%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.41%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.33%	99.23%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.58%	89.34%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.33%	93.56%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.07%	90.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.99%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.15%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54749148
• LOTUS: LTS0161814
• wikiData: Q77425256