Sterostrein P

Details

• Internal ID: bcb53490-105a-4745-86fa-89aba7eb76eb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones
• IUPAC Name: (4R,4aS)-4-hydroxy-4,6,6-trimethyl-8-oxo-4a,5-dihydrocyclopenta[f][2]benzofuran-3-carbaldehyde
• SMILES (Canonical): CC1(CC2C(=C1)C(=O)C3=COC(=C3C2(C)O)C=O)C
• SMILES (Isomeric): C[C@]1([C@H]2CC(C=C2C(=O)C3=COC(=C31)C=O)(C)C)O
• InChI: InChI=1S/C15H16O4/c1-14(2)4-8-10(5-14)15(3,18)12-9(13(8)17)7-19-11(12)6-16/h4,6-7,10,18H,5H2,1-3H3/t10-,15+/m0/s1
• InChI Key: VISUQBUFHJBXRD-ZUZCIYMTSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₄
• Molecular Weight: 260.28 g/mol
• Exact Mass: 260.10485899 g/mol
• Topological Polar Surface Area (TPSA): 67.50 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.47
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9973	99.73%
Caco-2	+	0.5550	55.50%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7247	72.47%
OATP2B1 inhibitior	-	0.8593	85.93%
OATP1B1 inhibitior	+	0.8885	88.85%
OATP1B3 inhibitior	+	0.9141	91.41%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8790	87.90%
P-glycoprotein inhibitior	-	0.8827	88.27%
P-glycoprotein substrate	-	0.8090	80.90%
CYP3A4 substrate	+	0.6030	60.30%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8349	83.49%
CYP3A4 inhibition	-	0.8298	82.98%
CYP2C9 inhibition	+	0.5561	55.61%
CYP2C19 inhibition	-	0.6500	65.00%
CYP2D6 inhibition	-	0.8052	80.52%
CYP1A2 inhibition	+	0.6584	65.84%
CYP2C8 inhibition	-	0.9242	92.42%
CYP inhibitory promiscuity	-	0.6446	64.46%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9419	94.19%
Carcinogenicity (trinary)	Non-required	0.5481	54.81%
Eye corrosion	-	0.9710	97.10%
Eye irritation	-	0.8076	80.76%
Skin irritation	-	0.6289	62.89%
Skin corrosion	-	0.9052	90.52%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4887	48.87%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.6504	65.04%
skin sensitisation	-	0.5956	59.56%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.7614	76.14%
Acute Oral Toxicity (c)	III	0.5271	52.71%
Estrogen receptor binding	+	0.7146	71.46%
Androgen receptor binding	+	0.5494	54.94%
Thyroid receptor binding	-	0.5116	51.16%
Glucocorticoid receptor binding	-	0.6298	62.98%
Aromatase binding	+	0.5260	52.60%
PPAR gamma	+	0.5734	57.34%
Honey bee toxicity	-	0.8833	88.33%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9890	98.90%

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	98.12%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.81%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.33%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.45%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.02%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.51%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.39%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.35%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	83.56%	91.49%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.07%	96.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101883846
• LOTUS: LTS0112099
• wikiData: Q105287001