Salfredin 7

Details

• Internal ID: 8bfa7d11-b70c-4ccc-8d9e-c486f8cab49d
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 5-hydroxy-8-methoxy-2,2-dimethyl-8H-furo[3,4-g]chromen-6-one
• SMILES (Canonical): CC1(C=CC2=C(O1)C=C3C(OC(=O)C3=C2O)OC)C
• SMILES (Isomeric): CC1(C=CC2=C(O1)C=C3C(OC(=O)C3=C2O)OC)C
• InChI: InChI=1S/C14H14O5/c1-14(2)5-4-7-9(19-14)6-8-10(11(7)15)12(16)18-13(8)17-3/h4-6,13,15H,1-3H3
• InChI Key: WWXVFGJVKAEIKJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₅
• Molecular Weight: 262.26 g/mol
• Exact Mass: 262.08412354 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.39
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• RefChem:180898

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9886	98.86%
Caco-2	+	0.7327	73.27%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7832	78.32%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8624	86.24%
OATP1B3 inhibitior	+	0.9144	91.44%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7590	75.90%
P-glycoprotein inhibitior	-	0.7917	79.17%
P-glycoprotein substrate	-	0.8027	80.27%
CYP3A4 substrate	+	0.6060	60.60%
CYP2C9 substrate	-	0.5831	58.31%
CYP2D6 substrate	-	0.8514	85.14%
CYP3A4 inhibition	+	0.6137	61.37%
CYP2C9 inhibition	-	0.5200	52.00%
CYP2C19 inhibition	+	0.6272	62.72%
CYP2D6 inhibition	-	0.5779	57.79%
CYP1A2 inhibition	-	0.5674	56.74%
CYP2C8 inhibition	-	0.6051	60.51%
CYP inhibitory promiscuity	+	0.5767	57.67%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Danger	0.7047	70.47%
Eye corrosion	-	0.9734	97.34%
Eye irritation	+	0.6927	69.27%
Skin irritation	-	0.7509	75.09%
Skin corrosion	-	0.9638	96.38%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6439	64.39%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.5574	55.74%
skin sensitisation	-	0.7741	77.41%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.6135	61.35%
Acute Oral Toxicity (c)	II	0.6022	60.22%
Estrogen receptor binding	+	0.9381	93.81%
Androgen receptor binding	+	0.6074	60.74%
Thyroid receptor binding	+	0.6591	65.91%
Glucocorticoid receptor binding	+	0.7445	74.45%
Aromatase binding	+	0.6175	61.75%
PPAR gamma	+	0.8746	87.46%
Honey bee toxicity	-	0.7846	78.46%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9460	94.60%

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	99.17%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.03%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.04%	85.14%
CHEMBL2581	P07339	Cathepsin D	91.03%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.41%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.14%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.04%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.90%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.19%	99.23%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.32%	91.07%
CHEMBL3401	O75469	Pregnane X receptor	80.56%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586960
• LOTUS: LTS0254919
• wikiData: Q77518077