Sterostrein H

Details

• Internal ID: d5de6fa1-6776-4334-b70b-6c945fcf9f4a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones
• IUPAC Name: (4R,4aS)-4-hydroxy-3-(hydroxymethyl)-4,6,6-trimethyl-4a,5-dihydrocyclopenta[f][2]benzofuran-8-one
• InChI: InChI=1S/C15H18O4/c1-14(2)4-8-10(5-14)15(3,18)12-9(13(8)17)7-19-11(12)6-16/h4,7,10,16,18H,5-6H2,1-3H3/t10-,15+/m0/s1
• InChI Key: CHIBXJRTOJPNMM-ZUZCIYMTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 70.70 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 2.15
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9931	99.31%
Caco-2	+	0.6222	62.22%
Blood Brain Barrier	+	0.5635	56.35%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7364	73.64%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.9196	91.96%
OATP1B3 inhibitior	+	0.9247	92.47%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8067	80.67%
BSEP inhibitior	-	0.8965	89.65%
P-glycoprotein inhibitior	-	0.9078	90.78%
P-glycoprotein substrate	-	0.7938	79.38%
CYP3A4 substrate	+	0.6049	60.49%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8412	84.12%
CYP3A4 inhibition	-	0.7604	76.04%
CYP2C9 inhibition	-	0.5719	57.19%
CYP2C19 inhibition	-	0.6297	62.97%
CYP2D6 inhibition	-	0.8542	85.42%
CYP1A2 inhibition	+	0.6257	62.57%
CYP2C8 inhibition	-	0.9332	93.32%
CYP inhibitory promiscuity	+	0.5141	51.41%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5594	55.94%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.8341	83.41%
Skin irritation	-	0.7149	71.49%
Skin corrosion	-	0.9364	93.64%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4460	44.60%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.5801	58.01%
skin sensitisation	-	0.7276	72.76%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.6168	61.68%
Acute Oral Toxicity (c)	III	0.5944	59.44%
Estrogen receptor binding	-	0.5415	54.15%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.5455	54.55%
Aromatase binding	-	0.5399	53.99%
PPAR gamma	+	0.6207	62.07%
Honey bee toxicity	-	0.9243	92.43%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9433	94.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.06%	95.56%
CHEMBL2581	P07339	Cathepsin D	95.87%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.91%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.76%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.67%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.67%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.79%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.60%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.68%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.54%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	81.43%	94.75%
CHEMBL226	P30542	Adenosine A1 receptor	81.35%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102452987
• LOTUS: LTS0269208
• wikiData: Q75065455