Squamostanal A

Details

• Internal ID: 14bab75f-6daa-4529-9cea-a1eee9dbb547
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
• IUPAC Name: 13-(2-methyl-5-oxo-2H-furan-4-yl)tridecanal
• InChI: InChI=1S/C18H30O3/c1-16-15-17(18(20)21-16)13-11-9-7-5-3-2-4-6-8-10-12-14-19/h14-16H,2-13H2,1H3
• InChI Key: CWCAGZXBGYHWNE-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₀O₃
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.21949481 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 4.74
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9904	99.04%
Caco-2	+	0.6539	65.39%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8367	83.67%
OATP2B1 inhibitior	-	0.8540	85.40%
OATP1B1 inhibitior	+	0.8520	85.20%
OATP1B3 inhibitior	+	0.9504	95.04%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.5598	55.98%
P-glycoprotein inhibitior	-	0.6642	66.42%
P-glycoprotein substrate	-	0.8305	83.05%
CYP3A4 substrate	+	0.5074	50.74%
CYP2C9 substrate	-	0.6298	62.98%
CYP2D6 substrate	-	0.8999	89.99%
CYP3A4 inhibition	-	0.9018	90.18%
CYP2C9 inhibition	-	0.8898	88.98%
CYP2C19 inhibition	-	0.7473	74.73%
CYP2D6 inhibition	-	0.9397	93.97%
CYP1A2 inhibition	-	0.7294	72.94%
CYP2C8 inhibition	-	0.9243	92.43%
CYP inhibitory promiscuity	-	0.7925	79.25%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9371	93.71%
Carcinogenicity (trinary)	Non-required	0.6200	62.00%
Eye corrosion	-	0.7889	78.89%
Eye irritation	+	0.7764	77.64%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9171	91.71%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7907	79.07%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.6624	66.24%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.6266	62.66%
Acute Oral Toxicity (c)	III	0.8150	81.50%
Estrogen receptor binding	-	0.5208	52.08%
Androgen receptor binding	-	0.7874	78.74%
Thyroid receptor binding	+	0.6820	68.20%
Glucocorticoid receptor binding	+	0.5508	55.08%
Aromatase binding	-	0.6998	69.98%
PPAR gamma	+	0.5395	53.95%
Honey bee toxicity	-	0.9006	90.06%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9225	92.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	94.77%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.87%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.35%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	89.83%	94.73%
CHEMBL2581	P07339	Cathepsin D	89.15%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.60%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.06%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.90%	99.17%

Plants that contains it

• Annona squamosa

Cross-Links

• PubChem: 85308895
• LOTUS: LTS0160337
• wikiData: Q104971154