Sterostrein F

Details

• Internal ID: 7bf9c1b2-ac3c-484a-9ad9-7bf11488af45
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: (4R,4aR,7aS)-4,7a-dihydroxy-3-(hydroxymethyl)-4,6,6-trimethyl-5,7-dihydro-4aH-cyclopenta[f][2]benzofuran-8-one
• SMILES (Canonical): CC1(CC2C(C3=C(OC=C3C(=O)C2(C1)O)CO)(C)O)C
• SMILES (Isomeric): C[C@]1([C@H]2CC(C[C@]2(C(=O)C3=COC(=C31)CO)O)(C)C)O
• InChI: InChI=1S/C15H20O5/c1-13(2)4-10-14(3,18)11-8(6-20-9(11)5-16)12(17)15(10,19)7-13/h6,10,16,18-19H,4-5,7H2,1-3H3/t10-,14-,15+/m1/s1
• InChI Key: FIXKAABUDUDJCP-KMUNFCNLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₅
• Molecular Weight: 280.32 g/mol
• Exact Mass: 280.13107373 g/mol
• Topological Polar Surface Area (TPSA): 90.90 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 1.34
• 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	+	0.9733	97.33%
Caco-2	+	0.6198	61.98%
Blood Brain Barrier	+	0.6135	61.35%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6396	63.96%
OATP2B1 inhibitior	-	0.8488	84.88%
OATP1B1 inhibitior	+	0.9244	92.44%
OATP1B3 inhibitior	+	0.9540	95.40%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8317	83.17%
BSEP inhibitior	-	0.8662	86.62%
P-glycoprotein inhibitior	-	0.9059	90.59%
P-glycoprotein substrate	-	0.8382	83.82%
CYP3A4 substrate	+	0.5553	55.53%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8066	80.66%
CYP3A4 inhibition	-	0.6636	66.36%
CYP2C9 inhibition	-	0.7928	79.28%
CYP2C19 inhibition	-	0.8387	83.87%
CYP2D6 inhibition	-	0.9349	93.49%
CYP1A2 inhibition	-	0.5328	53.28%
CYP2C8 inhibition	-	0.8397	83.97%
CYP inhibitory promiscuity	-	0.8091	80.91%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6232	62.32%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.7465	74.65%
Skin irritation	-	0.7229	72.29%
Skin corrosion	-	0.9383	93.83%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5750	57.50%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.8055	80.55%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.6695	66.95%
Acute Oral Toxicity (c)	III	0.6226	62.26%
Estrogen receptor binding	+	0.5450	54.50%
Androgen receptor binding	+	0.5754	57.54%
Thyroid receptor binding	+	0.7046	70.46%
Glucocorticoid receptor binding	+	0.5681	56.81%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.6559	65.59%
Honey bee toxicity	-	0.9285	92.85%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9078	90.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.29%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.68%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.32%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.26%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.49%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.55%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.08%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.14%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	84.25%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.95%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.59%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102452985
• LOTUS: LTS0033750
• wikiData: Q104995919