Childinin A

Details

• Internal ID: 91147a5e-018e-422e-8275-f94c1a326a85
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: 11-hydroxy-4,9-dimethoxy-2-methylnaphtho[2,1-c]chromen-6-one
• InChI: InChI=1S/C20H16O5/c1-10-6-15-18-13(20(22)25-19(15)17(7-10)24-3)5-4-12-14(18)8-11(21)9-16(12)23-2/h4-9,21H,1-3H3
• InChI Key: UCKONQFHGVKQKI-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₆O₅
• Molecular Weight: 336.30 g/mol
• Exact Mass: 336.09977361 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.13
• H-Bond Acceptor: 5
• 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	+	0.9618	96.18%
Caco-2	+	0.8346	83.46%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6175	61.75%
OATP2B1 inhibitior	-	0.7239	72.39%
OATP1B1 inhibitior	+	0.9265	92.65%
OATP1B3 inhibitior	+	0.8810	88.10%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.6745	67.45%
P-glycoprotein inhibitior	+	0.7872	78.72%
P-glycoprotein substrate	-	0.8451	84.51%
CYP3A4 substrate	+	0.5434	54.34%
CYP2C9 substrate	-	0.6765	67.65%
CYP2D6 substrate	-	0.8294	82.94%
CYP3A4 inhibition	-	0.7356	73.56%
CYP2C9 inhibition	-	0.9820	98.20%
CYP2C19 inhibition	-	0.9045	90.45%
CYP2D6 inhibition	-	0.8933	89.33%
CYP1A2 inhibition	+	0.7195	71.95%
CYP2C8 inhibition	+	0.5966	59.66%
CYP inhibitory promiscuity	-	0.7920	79.20%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4997	49.97%
Eye corrosion	-	0.9472	94.72%
Eye irritation	+	0.7401	74.01%
Skin irritation	-	0.7215	72.15%
Skin corrosion	-	0.9892	98.92%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5622	56.22%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.9440	94.40%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.4781	47.81%
Acute Oral Toxicity (c)	II	0.6137	61.37%
Estrogen receptor binding	+	0.8538	85.38%
Androgen receptor binding	+	0.8697	86.97%
Thyroid receptor binding	+	0.8164	81.64%
Glucocorticoid receptor binding	+	0.8598	85.98%
Aromatase binding	+	0.7208	72.08%
PPAR gamma	+	0.7758	77.58%
Honey bee toxicity	-	0.8300	83.00%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.8206	82.06%

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	98.18%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.22%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.06%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.19%	89.00%
CHEMBL2581	P07339	Cathepsin D	90.95%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.05%	94.45%
CHEMBL2535	P11166	Glucose transporter	87.65%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.33%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	84.04%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.07%	99.17%
CHEMBL3194	P02766	Transthyretin	81.51%	90.71%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.42%	93.65%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590850
• LOTUS: LTS0016895
• wikiData: Q104198052