Sarcopodinol B

Details

• Internal ID: 05505a0c-0c80-4651-a79c-5679e9a0f148
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-(4-butyl-2,3,5-trihydroxyphenyl)hexan-1-one
• InChI: InChI=1S/C16H24O4/c1-3-5-7-9-13(17)12-10-14(18)11(8-6-4-2)15(19)16(12)20/h10,18-20H,3-9H2,1-2H3
• InChI Key: IXTGLAILSXTOHL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₄
• Molecular Weight: 280.36 g/mol
• Exact Mass: 280.16745924 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 3.91
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9397	93.97%
Caco-2	+	0.8463	84.63%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8610	86.10%
OATP2B1 inhibitior	-	0.8494	84.94%
OATP1B1 inhibitior	+	0.7476	74.76%
OATP1B3 inhibitior	+	0.9474	94.74%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8411	84.11%
P-glycoprotein inhibitior	-	0.8600	86.00%
P-glycoprotein substrate	-	0.7959	79.59%
CYP3A4 substrate	-	0.5928	59.28%
CYP2C9 substrate	-	0.8052	80.52%
CYP2D6 substrate	-	0.8182	81.82%
CYP3A4 inhibition	+	0.5054	50.54%
CYP2C9 inhibition	-	0.6542	65.42%
CYP2C19 inhibition	-	0.5950	59.50%
CYP2D6 inhibition	-	0.7247	72.47%
CYP1A2 inhibition	+	0.6641	66.41%
CYP2C8 inhibition	-	0.5889	58.89%
CYP inhibitory promiscuity	-	0.7894	78.94%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8323	83.23%
Carcinogenicity (trinary)	Non-required	0.7062	70.62%
Eye corrosion	-	0.9684	96.84%
Eye irritation	+	0.6555	65.55%
Skin irritation	-	0.5512	55.12%
Skin corrosion	-	0.7262	72.62%
Ames mutagenesis	-	0.8554	85.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.3779	37.79%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.6310	63.10%
skin sensitisation	+	0.7077	70.77%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.7881	78.81%
Acute Oral Toxicity (c)	III	0.7659	76.59%
Estrogen receptor binding	+	0.7155	71.55%
Androgen receptor binding	-	0.4863	48.63%
Thyroid receptor binding	-	0.5941	59.41%
Glucocorticoid receptor binding	+	0.8249	82.49%
Aromatase binding	-	0.5387	53.87%
PPAR gamma	+	0.7900	79.00%
Honey bee toxicity	-	0.9896	98.96%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.5541	55.41%
Fish aquatic toxicity	+	0.9852	98.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.78%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	95.49%	89.63%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.44%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.10%	99.17%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.35%	95.17%
CHEMBL3401	O75469	Pregnane X receptor	89.33%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.32%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.59%	92.08%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.08%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.52%	97.21%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.12%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.02%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.45%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.32%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684254
• LOTUS: LTS0257563
• wikiData: Q105122468