Stagochromene A

Details

• Internal ID: 97f85f0c-9fdc-461d-a252-0db9c2e1237d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
• IUPAC Name: (2R,3R)-3-hydroxy-2-propyl-3,4a,6,7,8,8a-hexahydro-2H-chromene-4,5-dione
• SMILES (Canonical): CCCC1C(C(=O)C2C(O1)CCCC2=O)O
• SMILES (Isomeric): CCC[C@@H]1[C@H](C(=O)C2C(O1)CCCC2=O)O
• InChI: InChI=1S/C12H18O4/c1-2-4-9-11(14)12(15)10-7(13)5-3-6-8(10)16-9/h8-11,14H,2-6H2,1H3/t8?,9-,10?,11-/m1/s1
• InChI Key: CINUSHZZDRNYMQ-VGRIYTJTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₄
• Molecular Weight: 226.27 g/mol
• Exact Mass: 226.12050905 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.85
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9200	92.00%
Caco-2	-	0.6275	62.75%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6751	67.51%
OATP2B1 inhibitior	-	0.8511	85.11%
OATP1B1 inhibitior	+	0.8943	89.43%
OATP1B3 inhibitior	+	0.9676	96.76%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9197	91.97%
P-glycoprotein inhibitior	-	0.9226	92.26%
P-glycoprotein substrate	-	0.9170	91.70%
CYP3A4 substrate	-	0.5337	53.37%
CYP2C9 substrate	-	0.6219	62.19%
CYP2D6 substrate	-	0.7487	74.87%
CYP3A4 inhibition	-	0.8003	80.03%
CYP2C9 inhibition	-	0.8723	87.23%
CYP2C19 inhibition	-	0.8652	86.52%
CYP2D6 inhibition	-	0.9474	94.74%
CYP1A2 inhibition	-	0.6561	65.61%
CYP2C8 inhibition	-	0.9169	91.69%
CYP inhibitory promiscuity	-	0.9524	95.24%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6414	64.14%
Eye corrosion	-	0.9729	97.29%
Eye irritation	-	0.6799	67.99%
Skin irritation	-	0.6121	61.21%
Skin corrosion	-	0.8488	84.88%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8860	88.60%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.8755	87.55%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.5515	55.15%
Acute Oral Toxicity (c)	III	0.5702	57.02%
Estrogen receptor binding	+	0.6999	69.99%
Androgen receptor binding	-	0.6998	69.98%
Thyroid receptor binding	-	0.5480	54.80%
Glucocorticoid receptor binding	+	0.6474	64.74%
Aromatase binding	-	0.9144	91.44%
PPAR gamma	-	0.6936	69.36%
Honey bee toxicity	-	0.9652	96.52%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6832	68.32%
Fish aquatic toxicity	+	0.6923	69.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.71%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	96.59%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.01%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.14%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	89.33%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.99%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.28%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.72%	92.62%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.84%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.58%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.47%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.07%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	81.99%	92.50%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	80.27%	98.46%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682789
• LOTUS: LTS0125313
• wikiData: Q104959987