Asperfuranoid C

Details

• Internal ID: 7bc1bd78-4faa-481d-ae2a-7940b7ca1922
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: (2S)-2-(2-hydroxypropan-2-yl)-7-methyl-9H-furo[3,2-h]isochromen-3-one
• InChI: InChI=1S/C15H16O4/c1-8-6-9-4-5-10-12(16)14(15(2,3)17)19-13(10)11(9)7-18-8/h4-6,14,17H,7H2,1-3H3/t14-/m1/s1
• InChI Key: PLSQTUJEPJYODJ-CQSZACIVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₄
• Molecular Weight: 260.28 g/mol
• Exact Mass: 260.10485899 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.29
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• (2S)-2-(2-hydroxypropan-2-yl)-7-methyl-9H-furo(3,2-h)isochromen-3-one
• (2S)-2-(2-hydroxypropan-2-yl)-7-methyl-9H-furo[3,2-h]isochromen-3-one
• RefChem:114780
• CHEBI:208701
• (2S)-2-(2-hydroxypropan-2-yl)-7-methyl-9H-uro[3,2-h]isochromen-3-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	+	0.6621	66.21%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8037	80.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9413	94.13%
OATP1B3 inhibitior	+	0.9725	97.25%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7380	73.80%
P-glycoprotein inhibitior	-	0.9306	93.06%
P-glycoprotein substrate	-	0.7610	76.10%
CYP3A4 substrate	+	0.5342	53.42%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7879	78.79%
CYP3A4 inhibition	-	0.5666	56.66%
CYP2C9 inhibition	-	0.5143	51.43%
CYP2C19 inhibition	+	0.7265	72.65%
CYP2D6 inhibition	-	0.7496	74.96%
CYP1A2 inhibition	+	0.8755	87.55%
CYP2C8 inhibition	-	0.8285	82.85%
CYP inhibitory promiscuity	+	0.6477	64.77%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5790	57.90%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.5984	59.84%
Skin irritation	-	0.6597	65.97%
Skin corrosion	-	0.9276	92.76%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6229	62.29%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	+	0.6928	69.28%
skin sensitisation	-	0.6119	61.19%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.5621	56.21%
Acute Oral Toxicity (c)	III	0.5703	57.03%
Estrogen receptor binding	+	0.7545	75.45%
Androgen receptor binding	+	0.5792	57.92%
Thyroid receptor binding	-	0.5124	51.24%
Glucocorticoid receptor binding	+	0.5585	55.85%
Aromatase binding	+	0.5487	54.87%
PPAR gamma	+	0.7987	79.87%
Honey bee toxicity	-	0.9030	90.30%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9775	97.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	96.60%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.92%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.87%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.85%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.46%	89.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	89.54%	93.65%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.46%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.18%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.97%	91.11%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.66%	90.93%
CHEMBL3401	O75469	Pregnane X receptor	83.72%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.87%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.42%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.27%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683034
• LOTUS: LTS0196094
• wikiData: Q105211197