Asperspin A

Details

• Internal ID: b2ffc63c-9eb7-48d1-9f14-ff3f854e716d
• Taxonomy: Organoheterocyclic compounds > Coumarans
• IUPAC Name: 2-[(2R)-7-(hydroxymethyl)-6-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]propan-2-ol
• InChI: InChI=1S/C16H22O4/c1-16(2,18)14-9-12-7-6-11(5-4-8-19-3)13(10-17)15(12)20-14/h4-7,14,17-18H,8-10H2,1-3H3/b5-4+/t14-/m1/s1
• InChI Key: YKCQZLNYHUAUSM-ISZGNANSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₄
• Molecular Weight: 278.34 g/mol
• Exact Mass: 278.15180918 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.91
• 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	+	0.9873	98.73%
Caco-2	+	0.8407	84.07%
Blood Brain Barrier	+	0.6635	66.35%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6699	66.99%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8371	83.71%
OATP1B3 inhibitior	+	0.9242	92.42%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.4633	46.33%
P-glycoprotein inhibitior	-	0.9136	91.36%
P-glycoprotein substrate	-	0.8210	82.10%
CYP3A4 substrate	+	0.5701	57.01%
CYP2C9 substrate	-	0.6085	60.85%
CYP2D6 substrate	-	0.6950	69.50%
CYP3A4 inhibition	-	0.7557	75.57%
CYP2C9 inhibition	-	0.7130	71.30%
CYP2C19 inhibition	-	0.6318	63.18%
CYP2D6 inhibition	-	0.8934	89.34%
CYP1A2 inhibition	-	0.5764	57.64%
CYP2C8 inhibition	+	0.4662	46.62%
CYP inhibitory promiscuity	-	0.5790	57.90%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5733	57.33%
Eye corrosion	-	0.9858	98.58%
Eye irritation	-	0.8988	89.88%
Skin irritation	-	0.8397	83.97%
Skin corrosion	-	0.9515	95.15%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3970	39.70%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.6796	67.96%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.8225	82.25%
Acute Oral Toxicity (c)	III	0.5618	56.18%
Estrogen receptor binding	+	0.5489	54.89%
Androgen receptor binding	-	0.5451	54.51%
Thyroid receptor binding	+	0.7464	74.64%
Glucocorticoid receptor binding	-	0.4734	47.34%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.7020	70.20%
Honey bee toxicity	-	0.9029	90.29%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9077	90.77%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.22%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.76%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.87%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	89.14%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.67%	86.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.78%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.20%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.63%	95.89%
CHEMBL2581	P07339	Cathepsin D	84.98%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.04%	93.99%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.06%	92.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.30%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.18%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.84%	94.45%
CHEMBL1977	P11473	Vitamin D receptor	80.07%	99.43%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	80.04%	98.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.03%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682932
• LOTUS: LTS0050866
• wikiData: Q105349598