Sterostrein S

Details

• Internal ID: f9d03849-53cd-4f9b-84a6-fd6a4d6f85ff
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (3R,3aS,7R,7aS)-3,7-dihydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1,3,3a,7a-tetrahydroinden-4-one
• InChI: InChI=1S/C15H24O4/c1-8-9(5-6-16)15(4,19)10-7-14(2,3)13(18)11(10)12(8)17/h10-11,13,16,18-19H,5-7H2,1-4H3/t10-,11+,13+,15-/m0/s1
• InChI Key: WEALXNJINBPPGS-MDHDOXDCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₄
• Molecular Weight: 268.35 g/mol
• Exact Mass: 268.16745924 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 1.04
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9950	99.50%
Caco-2	+	0.6922	69.22%
Blood Brain Barrier	+	0.6385	63.85%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7086	70.86%
OATP2B1 inhibitior	-	0.8465	84.65%
OATP1B1 inhibitior	+	0.9282	92.82%
OATP1B3 inhibitior	+	0.9149	91.49%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5278	52.78%
BSEP inhibitior	-	0.9313	93.13%
P-glycoprotein inhibitior	-	0.8786	87.86%
P-glycoprotein substrate	-	0.8154	81.54%
CYP3A4 substrate	+	0.5743	57.43%
CYP2C9 substrate	-	0.8321	83.21%
CYP2D6 substrate	-	0.8931	89.31%
CYP3A4 inhibition	-	0.8441	84.41%
CYP2C9 inhibition	-	0.7955	79.55%
CYP2C19 inhibition	-	0.9283	92.83%
CYP2D6 inhibition	-	0.9410	94.10%
CYP1A2 inhibition	-	0.8451	84.51%
CYP2C8 inhibition	-	0.9554	95.54%
CYP inhibitory promiscuity	-	0.8677	86.77%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6140	61.40%
Eye corrosion	-	0.9925	99.25%
Eye irritation	-	0.7694	76.94%
Skin irritation	-	0.5118	51.18%
Skin corrosion	-	0.9560	95.60%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6898	68.98%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5913	59.13%
skin sensitisation	-	0.7482	74.82%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.7409	74.09%
Acute Oral Toxicity (c)	III	0.5559	55.59%
Estrogen receptor binding	-	0.7514	75.14%
Androgen receptor binding	+	0.5563	55.63%
Thyroid receptor binding	+	0.6196	61.96%
Glucocorticoid receptor binding	+	0.5481	54.81%
Aromatase binding	-	0.6560	65.60%
PPAR gamma	-	0.6564	65.64%
Honey bee toxicity	-	0.9050	90.50%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9295	92.95%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.61%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.45%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.42%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.93%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	85.49%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.94%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.79%	100.00%
CHEMBL2581	P07339	Cathepsin D	81.68%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683991
• LOTUS: LTS0218476
• wikiData: Q105302832