Childinin B

Details

• Internal ID: 41989d4f-7674-4af2-ac92-f70bf6e198c4
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: 3-(2,3-dimethoxy-5-methylphenyl)-7-methoxy-2-benzofuran-4,5-dione
• InChI: InChI=1S/C18H16O6/c1-9-5-10(17(23-4)14(6-9)22-3)18-15-11(8-24-18)13(21-2)7-12(19)16(15)20/h5-8H,1-4H3
• InChI Key: FSDOGMJIOTZUGJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₆
• Molecular Weight: 328.30 g/mol
• Exact Mass: 328.09468823 g/mol
• Topological Polar Surface Area (TPSA): 75.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 3.02
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 4

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	+	0.8336	83.36%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7420	74.20%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9269	92.69%
OATP1B3 inhibitior	+	0.9687	96.87%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.6482	64.82%
P-glycoprotein inhibitior	+	0.7547	75.47%
P-glycoprotein substrate	-	0.8840	88.40%
CYP3A4 substrate	+	0.5534	55.34%
CYP2C9 substrate	-	0.6318	63.18%
CYP2D6 substrate	-	0.8252	82.52%
CYP3A4 inhibition	+	0.6623	66.23%
CYP2C9 inhibition	-	0.6009	60.09%
CYP2C19 inhibition	+	0.7107	71.07%
CYP2D6 inhibition	-	0.9530	95.30%
CYP1A2 inhibition	+	0.8908	89.08%
CYP2C8 inhibition	+	0.5705	57.05%
CYP inhibitory promiscuity	+	0.9423	94.23%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9643	96.43%
Carcinogenicity (trinary)	Danger	0.4806	48.06%
Eye corrosion	-	0.9866	98.66%
Eye irritation	+	0.5651	56.51%
Skin irritation	-	0.8034	80.34%
Skin corrosion	-	0.9749	97.49%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5171	51.71%
Micronuclear	+	0.7659	76.59%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.7951	79.51%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.6469	64.69%
Acute Oral Toxicity (c)	II	0.4172	41.72%
Estrogen receptor binding	+	0.8635	86.35%
Androgen receptor binding	+	0.7032	70.32%
Thyroid receptor binding	+	0.5465	54.65%
Glucocorticoid receptor binding	+	0.7425	74.25%
Aromatase binding	+	0.6692	66.92%
PPAR gamma	+	0.6317	63.17%
Honey bee toxicity	-	0.8339	83.39%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9936	99.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.70%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.68%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.42%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.32%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.55%	86.33%
CHEMBL2535	P11166	Glucose transporter	87.59%	98.75%
CHEMBL2581	P07339	Cathepsin D	86.93%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.87%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.85%	96.00%
CHEMBL4302	P08183	P-glycoprotein 1	85.00%	92.98%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.51%	94.80%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.61%	96.67%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	80.60%	94.03%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.23%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590851
• LOTUS: LTS0167798
• wikiData: Q104166732