Salinipostin K

Details

• Internal ID: 9eb36d37-cdfe-4ef4-920f-4118763eb89c
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (3R,8aS)-5-ethyl-3-oxo-3-tridecoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
• InChI: InChI=1S/C21H37O6P/c1-3-5-6-7-8-9-10-11-12-13-14-15-25-28(23)26-17-18-16-24-21(22)20(18)19(4-2)27-28/h18H,3-17H2,1-2H3/t18-,28+/m0/s1
• InChI Key: XTJJTQLRWAFCJL-XDBZFTIUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₇O₆P
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.23277589 g/mol
• Topological Polar Surface Area (TPSA): 71.10 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 6.31
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 14

Synonyms

• (3R,8aS)-5-ethyl-3-oxo-3-tridecoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9819	98.19%
Caco-2	-	0.5270	52.70%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6107	61.07%
OATP2B1 inhibitior	-	0.8520	85.20%
OATP1B1 inhibitior	+	0.9280	92.80%
OATP1B3 inhibitior	+	0.9451	94.51%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8086	80.86%
P-glycoprotein inhibitior	-	0.4517	45.17%
P-glycoprotein substrate	-	0.6321	63.21%
CYP3A4 substrate	+	0.6029	60.29%
CYP2C9 substrate	+	0.5969	59.69%
CYP2D6 substrate	-	0.8732	87.32%
CYP3A4 inhibition	-	0.7191	71.91%
CYP2C9 inhibition	-	0.7722	77.22%
CYP2C19 inhibition	-	0.7313	73.13%
CYP2D6 inhibition	-	0.8765	87.65%
CYP1A2 inhibition	-	0.6956	69.56%
CYP2C8 inhibition	-	0.6986	69.86%
CYP inhibitory promiscuity	-	0.8576	85.76%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5212	52.12%
Eye corrosion	-	0.9493	94.93%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.7243	72.43%
Skin corrosion	-	0.9130	91.30%
Ames mutagenesis	-	0.7654	76.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4515	45.15%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8578	85.78%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.8181	81.81%
Acute Oral Toxicity (c)	III	0.4299	42.99%
Estrogen receptor binding	+	0.5961	59.61%
Androgen receptor binding	+	0.7323	73.23%
Thyroid receptor binding	-	0.5370	53.70%
Glucocorticoid receptor binding	-	0.5721	57.21%
Aromatase binding	-	0.5182	51.82%
PPAR gamma	+	0.5895	58.95%
Honey bee toxicity	-	0.8524	85.24%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5753	57.53%
Fish aquatic toxicity	+	0.9936	99.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.70%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.78%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.21%	92.08%
CHEMBL230	P35354	Cyclooxygenase-2	89.16%	89.63%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.55%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.37%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.74%	96.09%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.51%	92.88%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.95%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.38%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.51%	99.23%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	83.26%	80.33%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.54%	91.81%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.61%	91.24%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.37%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 129903145
• LOTUS: LTS0101394
• wikiData: Q77493137