Sterostrein O

Details

• Internal ID: 5a7d86a1-bbbd-4468-a256-020d401171ad
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones
• IUPAC Name: (5S)-5-hydroxy-5,7,7-trimethyl-6,8-dihydrocyclopenta[g]isoquinolin-9-one
• InChI: InChI=1S/C15H17NO2/c1-14(2)6-9-12(7-14)15(3,18)11-4-5-16-8-10(11)13(9)17/h4-5,8,18H,6-7H2,1-3H3/t15-/m1/s1
• InChI Key: FDZOUZUPXGEDPF-OAHLLOKOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₇NO₂
• Molecular Weight: 243.30 g/mol
• Exact Mass: 243.125928785 g/mol
• Topological Polar Surface Area (TPSA): 50.20 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 2.60
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

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	+	0.7993	79.93%
Blood Brain Barrier	+	0.5129	51.29%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7293	72.93%
OATP2B1 inhibitior	-	0.8599	85.99%
OATP1B1 inhibitior	+	0.9427	94.27%
OATP1B3 inhibitior	+	0.9414	94.14%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7430	74.30%
P-glycoprotein inhibitior	-	0.9634	96.34%
P-glycoprotein substrate	-	0.8855	88.55%
CYP3A4 substrate	-	0.5064	50.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8665	86.65%
CYP3A4 inhibition	+	0.5858	58.58%
CYP2C9 inhibition	+	0.5268	52.68%
CYP2C19 inhibition	+	0.7345	73.45%
CYP2D6 inhibition	-	0.7071	70.71%
CYP1A2 inhibition	+	0.6986	69.86%
CYP2C8 inhibition	-	0.7713	77.13%
CYP inhibitory promiscuity	+	0.7171	71.71%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5987	59.87%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.7394	73.94%
Skin irritation	-	0.7144	71.44%
Skin corrosion	-	0.9341	93.41%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7498	74.98%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.6034	60.34%
skin sensitisation	-	0.6783	67.83%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.5901	59.01%
Acute Oral Toxicity (c)	III	0.6425	64.25%
Estrogen receptor binding	+	0.6755	67.55%
Androgen receptor binding	-	0.4916	49.16%
Thyroid receptor binding	-	0.6079	60.79%
Glucocorticoid receptor binding	-	0.5744	57.44%
Aromatase binding	+	0.5947	59.47%
PPAR gamma	-	0.5532	55.32%
Honey bee toxicity	-	0.9469	94.69%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9637	96.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	95.76%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.57%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.01%	98.95%
CHEMBL3492	P49721	Proteasome Macropain subunit	88.86%	90.24%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.35%	91.11%
CHEMBL4208	P20618	Proteasome component C5	87.00%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.77%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.98%	94.45%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	84.35%	96.67%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.72%	91.24%
CHEMBL221	P23219	Cyclooxygenase-1	82.51%	90.17%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	82.03%	96.47%
CHEMBL255	P29275	Adenosine A2b receptor	80.51%	98.59%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.50%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584347
• LOTUS: LTS0155524
• wikiData: Q77310600