Chaetoatrosin A

Details

• Internal ID: f9d7469f-2f75-4513-89d9-f7c6653ec088
• Taxonomy: Benzenoids > Naphthalenes > Naphthols and derivatives
• IUPAC Name: 1-(4,5-dihydroxy-7-methoxynaphthalen-2-yl)-2-hydroxypropan-1-one
• InChI: InChI=1S/C14H14O5/c1-7(15)14(18)9-3-8-4-10(19-2)6-12(17)13(8)11(16)5-9/h3-7,15-17H,1-2H3
• InChI Key: XPOXRISVRJOBAH-UHFFFAOYSA-N
• Popularity: 11 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): 87.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 1.82
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• chaetoatrosin-a
• SCHEMBL12800163
• 1-(4,5-dihydroxy-7-methoxynaphthalen-2-yl)-2-hydroxypropan-1-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9823	98.23%
Caco-2	+	0.6854	68.54%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6892	68.92%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8698	86.98%
OATP1B3 inhibitior	+	0.9290	92.90%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8473	84.73%
P-glycoprotein inhibitior	-	0.8932	89.32%
P-glycoprotein substrate	-	0.9139	91.39%
CYP3A4 substrate	-	0.5864	58.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7071	70.71%
CYP3A4 inhibition	+	0.7439	74.39%
CYP2C9 inhibition	-	0.6427	64.27%
CYP2C19 inhibition	-	0.5504	55.04%
CYP2D6 inhibition	-	0.7079	70.79%
CYP1A2 inhibition	+	0.8623	86.23%
CYP2C8 inhibition	-	0.8553	85.53%
CYP inhibitory promiscuity	+	0.5471	54.71%
UGT catelyzed	+	0.6362	63.62%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5879	58.79%
Eye corrosion	-	0.9769	97.69%
Eye irritation	+	0.6929	69.29%
Skin irritation	-	0.6137	61.37%
Skin corrosion	-	0.9634	96.34%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6793	67.93%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.8493	84.93%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.7208	72.08%
Acute Oral Toxicity (c)	III	0.7383	73.83%
Estrogen receptor binding	+	0.6477	64.77%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.5463	54.63%
Glucocorticoid receptor binding	+	0.7128	71.28%
Aromatase binding	+	0.5302	53.02%
PPAR gamma	-	0.5680	56.80%
Honey bee toxicity	-	0.8819	88.19%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.8988	89.88%

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	96.02%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.10%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.58%	99.15%
CHEMBL4208	P20618	Proteasome component C5	91.57%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.32%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.76%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.99%	100.00%
CHEMBL2581	P07339	Cathepsin D	86.54%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.22%	95.56%
CHEMBL2535	P11166	Glucose transporter	84.90%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.75%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.69%	86.33%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	81.61%	92.68%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.41%	94.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.29%	95.50%
CHEMBL1907588	P02708	Acetylcholine receptor; alpha1/beta1/delta/gamma	80.10%	98.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9992852
• LOTUS: LTS0219139
• wikiData: Q77512364