Dichocetide B

Details

• Internal ID: f00fd57d-1d74-417c-9920-ee07e09f52e8
• Taxonomy: Benzenoids > Naphthalenes
• IUPAC Name: 1,4-dimethoxy-2-methylsulfinylnaphthalene
• InChI: InChI=1S/C13H14O3S/c1-15-11-8-12(17(3)14)13(16-2)10-7-5-4-6-9(10)11/h4-8H,1-3H3
• InChI Key: XSMOSYUKLPYTRX-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₃S
• Molecular Weight: 250.32 g/mol
• Exact Mass: 250.06636548 g/mol
• Topological Polar Surface Area (TPSA): 54.70 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.59
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7253	72.53%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.8143	81.43%
Subcellular localzation	Lysosomes	0.6375	63.75%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9424	94.24%
OATP1B3 inhibitior	+	0.9586	95.86%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.5816	58.16%
P-glycoprotein inhibitior	-	0.8485	84.85%
P-glycoprotein substrate	-	0.8984	89.84%
CYP3A4 substrate	-	0.5194	51.94%
CYP2C9 substrate	-	0.7979	79.79%
CYP2D6 substrate	-	0.6586	65.86%
CYP3A4 inhibition	+	0.6220	62.20%
CYP2C9 inhibition	-	0.5433	54.33%
CYP2C19 inhibition	+	0.6633	66.33%
CYP2D6 inhibition	-	0.9360	93.60%
CYP1A2 inhibition	+	0.8300	83.00%
CYP2C8 inhibition	-	0.6502	65.02%
CYP inhibitory promiscuity	+	0.8007	80.07%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5331	53.31%
Carcinogenicity (trinary)	Non-required	0.5334	53.34%
Eye corrosion	-	0.9385	93.85%
Eye irritation	+	0.5259	52.59%
Skin irritation	-	0.8042	80.42%
Skin corrosion	-	0.9626	96.26%
Ames mutagenesis	+	0.6646	66.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.6517	65.17%
Micronuclear	+	0.7818	78.18%
Hepatotoxicity	+	0.5534	55.34%
skin sensitisation	-	0.8471	84.71%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	-	0.5787	57.87%
Acute Oral Toxicity (c)	III	0.5464	54.64%
Estrogen receptor binding	+	0.7474	74.74%
Androgen receptor binding	+	0.5222	52.22%
Thyroid receptor binding	-	0.6509	65.09%
Glucocorticoid receptor binding	-	0.5498	54.98%
Aromatase binding	-	0.5940	59.40%
PPAR gamma	-	0.7309	73.09%
Honey bee toxicity	-	0.8071	80.71%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.7800	78.00%
Fish aquatic toxicity	+	0.9916	99.16%

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	95.52%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.31%	95.56%
CHEMBL2535	P11166	Glucose transporter	90.10%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.49%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.69%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.62%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.70%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590661
• LOTUS: LTS0030212
• wikiData: Q104201309