Chaetosindanone

Details

• Internal ID: b45d0fff-58c5-4750-908d-21951169c226
• Taxonomy: Benzenoids > Indanes > Indanones
• IUPAC Name: (3S)-3,6,7-trihydroxy-5-methoxy-2,3-dihydroinden-1-one
• InChI: InChI=1S/C10H10O5/c1-15-7-2-4-5(11)3-6(12)8(4)10(14)9(7)13/h2,5,11,13-14H,3H2,1H3/t5-/m0/s1
• InChI Key: GDOLQOVKPDNQIY-YFKPBYRVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀O₅
• Molecular Weight: 210.18 g/mol
• Exact Mass: 210.05282342 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.73
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9828	98.28%
Caco-2	-	0.7839	78.39%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7397	73.97%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.8913	89.13%
OATP1B3 inhibitior	+	0.9844	98.44%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9594	95.94%
P-glycoprotein inhibitior	-	0.9563	95.63%
P-glycoprotein substrate	-	0.8790	87.90%
CYP3A4 substrate	-	0.5155	51.55%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7577	75.77%
CYP3A4 inhibition	-	0.8619	86.19%
CYP2C9 inhibition	-	0.8706	87.06%
CYP2C19 inhibition	-	0.6470	64.70%
CYP2D6 inhibition	-	0.8511	85.11%
CYP1A2 inhibition	+	0.7550	75.50%
CYP2C8 inhibition	-	0.7620	76.20%
CYP inhibitory promiscuity	-	0.8969	89.69%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Warning	0.4637	46.37%
Eye corrosion	-	0.9445	94.45%
Eye irritation	+	0.7470	74.70%
Skin irritation	+	0.6136	61.36%
Skin corrosion	-	0.8766	87.66%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8259	82.59%
Micronuclear	+	0.7359	73.59%
Hepatotoxicity	-	0.5042	50.42%
skin sensitisation	-	0.7291	72.91%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.5985	59.85%
Acute Oral Toxicity (c)	III	0.5703	57.03%
Estrogen receptor binding	-	0.6478	64.78%
Androgen receptor binding	-	0.5927	59.27%
Thyroid receptor binding	-	0.7194	71.94%
Glucocorticoid receptor binding	+	0.6692	66.92%
Aromatase binding	-	0.8057	80.57%
PPAR gamma	-	0.5290	52.90%
Honey bee toxicity	-	0.8558	85.58%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5551	55.51%
Fish aquatic toxicity	+	0.6761	67.61%

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	98.23%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.33%	85.14%
CHEMBL2581	P07339	Cathepsin D	93.07%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.16%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.45%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.98%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.60%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.22%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.13%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.90%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.05%	92.94%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	82.37%	92.68%
CHEMBL2535	P11166	Glucose transporter	81.82%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.14%	94.00%
CHEMBL4208	P20618	Proteasome component C5	80.78%	90.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.54%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683500
• LOTUS: LTS0267577
• wikiData: Q105006854