Asperanin C

Details

• Internal ID: e1869da4-e90a-4c1f-9051-fe7231072332
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: (2R)-2,6-dihydroxy-7-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5-carbaldehyde
• InChI: InChI=1S/C15H18O4/c1-9(2)3-4-10-7-13-11(5-6-14(17)19-13)12(8-16)15(10)18/h3,7-8,14,17-18H,4-6H2,1-2H3/t14-/m1/s1
• InChI Key: GLYUARORCXLDLF-CQSZACIVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.36
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• (2R)-2,6-dihydroxy-7-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5-carbaldehyde
• RefChem:114708
• CHEBI:210921

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9846	98.46%
Caco-2	+	0.7832	78.32%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8162	81.62%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8308	83.08%
OATP1B3 inhibitior	+	0.9521	95.21%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6330	63.30%
P-glycoprotein inhibitior	-	0.8965	89.65%
P-glycoprotein substrate	-	0.8046	80.46%
CYP3A4 substrate	+	0.5059	50.59%
CYP2C9 substrate	-	0.6006	60.06%
CYP2D6 substrate	-	0.8212	82.12%
CYP3A4 inhibition	-	0.6934	69.34%
CYP2C9 inhibition	-	0.5613	56.13%
CYP2C19 inhibition	+	0.5759	57.59%
CYP2D6 inhibition	-	0.5239	52.39%
CYP1A2 inhibition	+	0.6715	67.15%
CYP2C8 inhibition	-	0.7950	79.50%
CYP inhibitory promiscuity	+	0.5128	51.28%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6679	66.79%
Eye corrosion	-	0.9910	99.10%
Eye irritation	+	0.7286	72.86%
Skin irritation	-	0.6816	68.16%
Skin corrosion	-	0.9120	91.20%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4138	41.38%
Micronuclear	-	0.6641	66.41%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.6388	63.88%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.7415	74.15%
Acute Oral Toxicity (c)	I	0.4810	48.10%
Estrogen receptor binding	+	0.8187	81.87%
Androgen receptor binding	+	0.5610	56.10%
Thyroid receptor binding	+	0.5586	55.86%
Glucocorticoid receptor binding	+	0.6448	64.48%
Aromatase binding	-	0.5603	56.03%
PPAR gamma	+	0.8896	88.96%
Honey bee toxicity	-	0.9014	90.14%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9688	96.88%

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	97.78%	91.11%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	95.87%	98.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.69%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.94%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.55%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.81%	97.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.46%	93.40%
CHEMBL3401	O75469	Pregnane X receptor	87.42%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.01%	96.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.76%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.29%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.93%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.11%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132486856
• LOTUS: LTS0270567
• wikiData: Q105011461