(S)-Banchromene

Details

• Internal ID: e4c45427-31d2-43a8-8dd2-23f2b2511ed4
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: N-[(2S)-4-(5-amino-2,2-dimethylchromen-6-yl)-1-hydroxy-4-oxobutan-2-yl]acetamide
• InChI: InChI=1S/C17H22N2O4/c1-10(21)19-11(9-20)8-14(22)12-4-5-15-13(16(12)18)6-7-17(2,3)23-15/h4-7,11,20H,8-9,18H2,1-3H3,(H,19,21)/t11-/m0/s1
• InChI Key: JWWKBOBMBFAOAR-NSHDSACASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂N₂O₄
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.15795719 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.52
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8613	86.13%
Caco-2	-	0.6939	69.39%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6609	66.09%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9021	90.21%
OATP1B3 inhibitior	+	0.9426	94.26%
MATE1 inhibitior	-	0.9212	92.12%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.5956	59.56%
P-glycoprotein inhibitior	-	0.8873	88.73%
P-glycoprotein substrate	-	0.5226	52.26%
CYP3A4 substrate	+	0.5335	53.35%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8149	81.49%
CYP3A4 inhibition	-	0.7649	76.49%
CYP2C9 inhibition	-	0.6531	65.31%
CYP2C19 inhibition	-	0.7000	70.00%
CYP2D6 inhibition	-	0.8990	89.90%
CYP1A2 inhibition	-	0.7442	74.42%
CYP2C8 inhibition	-	0.8172	81.72%
CYP inhibitory promiscuity	-	0.5454	54.54%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.6205	62.05%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.9917	99.17%
Skin irritation	-	0.8076	80.76%
Skin corrosion	-	0.9373	93.73%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6799	67.99%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	-	0.7241	72.41%
skin sensitisation	-	0.8583	85.83%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.8688	86.88%
Acute Oral Toxicity (c)	III	0.6531	65.31%
Estrogen receptor binding	+	0.7493	74.93%
Androgen receptor binding	+	0.5414	54.14%
Thyroid receptor binding	+	0.5714	57.14%
Glucocorticoid receptor binding	+	0.6297	62.97%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.6670	66.70%
Honey bee toxicity	-	0.9194	91.94%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	+	0.7445	74.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.13%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.49%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.01%	96.09%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	90.59%	81.11%
CHEMBL3401	O75469	Pregnane X receptor	88.36%	94.73%
CHEMBL2581	P07339	Cathepsin D	86.89%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	84.67%	90.17%
CHEMBL4208	P20618	Proteasome component C5	84.65%	90.00%
CHEMBL1255126	O15151	Protein Mdm4	83.38%	90.20%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101878853
• LOTUS: LTS0131890
• wikiData: Q75062506