6,10-dihydroxy-3-methyl-7,8-dihydro-6H-benzo[g]isoquinolin-9-one

Details

• Internal ID: b4b9ee65-face-4300-ba76-97924154e8f6
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives
• IUPAC Name: 6,10-dihydroxy-3-methyl-7,8-dihydro-6H-benzo[g]isoquinolin-9-one
• InChI: InChI=1S/C14H13NO3/c1-7-4-8-5-9-11(16)2-3-12(17)13(9)14(18)10(8)6-15-7/h4-6,11,16,18H,2-3H2,1H3
• InChI Key: NIYXKENUJWLUGW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₃NO₃
• Molecular Weight: 243.26 g/mol
• Exact Mass: 243.08954328 g/mol
• Topological Polar Surface Area (TPSA): 70.40 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.26
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	-	0.5940	59.40%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8711	87.11%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8957	89.57%
OATP1B3 inhibitior	+	0.9697	96.97%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.7091	70.91%
P-glycoprotein inhibitior	-	0.9756	97.56%
P-glycoprotein substrate	-	0.7536	75.36%
CYP3A4 substrate	+	0.5817	58.17%
CYP2C9 substrate	-	0.5768	57.68%
CYP2D6 substrate	-	0.8253	82.53%
CYP3A4 inhibition	-	0.8673	86.73%
CYP2C9 inhibition	-	0.9190	91.90%
CYP2C19 inhibition	-	0.6883	68.83%
CYP2D6 inhibition	-	0.8658	86.58%
CYP1A2 inhibition	+	0.8365	83.65%
CYP2C8 inhibition	-	0.5817	58.17%
CYP inhibitory promiscuity	-	0.8950	89.50%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5548	55.48%
Eye corrosion	-	0.9936	99.36%
Eye irritation	-	0.8766	87.66%
Skin irritation	-	0.7742	77.42%
Skin corrosion	-	0.9504	95.04%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7055	70.55%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	+	0.7177	71.77%
skin sensitisation	-	0.8511	85.11%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.7370	73.70%
Acute Oral Toxicity (c)	III	0.6886	68.86%
Estrogen receptor binding	+	0.6609	66.09%
Androgen receptor binding	-	0.5906	59.06%
Thyroid receptor binding	-	0.5845	58.45%
Glucocorticoid receptor binding	+	0.7365	73.65%
Aromatase binding	-	0.5343	53.43%
PPAR gamma	+	0.6744	67.44%
Honey bee toxicity	-	0.9297	92.97%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	-	0.8508	85.08%

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	96.18%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.92%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.02%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.08%	90.71%
CHEMBL2581	P07339	Cathepsin D	90.11%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.45%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	87.65%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.74%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.59%	93.40%
CHEMBL2535	P11166	Glucose transporter	86.02%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.81%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.39%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	85.35%	94.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.19%	92.94%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	81.83%	96.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.71%	99.15%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.20%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163008908
• LOTUS: LTS0147656
• wikiData: Q104172548