Asperfuranoid A

Details

• Internal ID: d0db64d0-4ba8-4223-bc01-7ff9ddc31213
• Taxonomy: Organoheterocyclic compounds > Coumarans
• IUPAC Name: (1R)-1-[(2R)-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-6-yl]propan-1-ol
• InChI: InChI=1S/C15H22O4/c1-4-12(17)10-6-5-9-7-13(15(2,3)18)19-14(9)11(10)8-16/h5-6,12-13,16-18H,4,7-8H2,1-3H3/t12-,13-/m1/s1
• InChI Key: ZIHZXANXJPKCTM-CHWSQXEVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.70
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9915	99.15%
Caco-2	-	0.5217	52.17%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6453	64.53%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.8321	83.21%
OATP1B3 inhibitior	+	0.9352	93.52%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9520	95.20%
P-glycoprotein inhibitior	-	0.9392	93.92%
P-glycoprotein substrate	-	0.7404	74.04%
CYP3A4 substrate	+	0.5123	51.23%
CYP2C9 substrate	-	0.7907	79.07%
CYP2D6 substrate	+	0.4428	44.28%
CYP3A4 inhibition	-	0.8724	87.24%
CYP2C9 inhibition	-	0.7643	76.43%
CYP2C19 inhibition	-	0.6975	69.75%
CYP2D6 inhibition	-	0.9196	91.96%
CYP1A2 inhibition	+	0.5137	51.37%
CYP2C8 inhibition	-	0.6329	63.29%
CYP inhibitory promiscuity	-	0.5432	54.32%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.5803	58.03%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.9620	96.20%
Skin irritation	-	0.7568	75.68%
Skin corrosion	-	0.9390	93.90%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5268	52.68%
Micronuclear	-	0.7741	77.41%
Hepatotoxicity	-	0.5571	55.71%
skin sensitisation	-	0.7502	75.02%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.9283	92.83%
Acute Oral Toxicity (c)	III	0.5652	56.52%
Estrogen receptor binding	-	0.5722	57.22%
Androgen receptor binding	-	0.6409	64.09%
Thyroid receptor binding	+	0.6572	65.72%
Glucocorticoid receptor binding	+	0.6916	69.16%
Aromatase binding	-	0.8190	81.90%
PPAR gamma	+	0.6731	67.31%
Honey bee toxicity	-	0.9387	93.87%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.8756	87.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.48%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.15%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.35%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.17%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.94%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.68%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	86.96%	94.73%
CHEMBL1977	P11473	Vitamin D receptor	85.77%	99.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.37%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.65%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.08%	99.17%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.99%	100.00%
CHEMBL5555	O00767	Acyl-CoA desaturase	80.93%	97.50%
CHEMBL2996	Q05655	Protein kinase C delta	80.71%	97.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683032
• LOTUS: LTS0012439
• wikiData: Q105376353