9a-hydroxy-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one

Details

• Internal ID: 0fe1680d-375b-4fb3-b30a-a87fc7a78e12
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 9a-hydroxy-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one
• InChI: InChI=1S/C15H20O3/c1-9-5-4-6-11-7-15(17)12(8-14(9,11)3)10(2)13(16)18-15/h6,9,17H,4-5,7-8H2,1-3H3
• InChI Key: WJTUALPSQZTCPQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.70
• 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	+	0.9093	90.93%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6695	66.95%
OATP2B1 inhibitior	-	0.8553	85.53%
OATP1B1 inhibitior	+	0.9286	92.86%
OATP1B3 inhibitior	+	0.9692	96.92%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	+	0.6250	62.50%
BSEP inhibitior	-	0.7366	73.66%
P-glycoprotein inhibitior	-	0.9214	92.14%
P-glycoprotein substrate	-	0.8897	88.97%
CYP3A4 substrate	+	0.5752	57.52%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8755	87.55%
CYP3A4 inhibition	-	0.6718	67.18%
CYP2C9 inhibition	-	0.8984	89.84%
CYP2C19 inhibition	-	0.8726	87.26%
CYP2D6 inhibition	-	0.9644	96.44%
CYP1A2 inhibition	-	0.6932	69.32%
CYP2C8 inhibition	-	0.7528	75.28%
CYP inhibitory promiscuity	-	0.9396	93.96%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.4521	45.21%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9055	90.55%
Skin irritation	+	0.6431	64.31%
Skin corrosion	-	0.9165	91.65%
Ames mutagenesis	-	0.7370	73.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4412	44.12%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.6083	60.83%
skin sensitisation	-	0.7283	72.83%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	+	0.7454	74.54%
Acute Oral Toxicity (c)	IV	0.3677	36.77%
Estrogen receptor binding	-	0.8837	88.37%
Androgen receptor binding	-	0.5563	55.63%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.5953	59.53%
PPAR gamma	-	0.5969	59.69%
Honey bee toxicity	-	0.9186	91.86%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9871	98.71%

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	93.84%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.64%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.10%	89.00%
CHEMBL2581	P07339	Cathepsin D	87.76%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.22%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.77%	96.09%
CHEMBL1871	P10275	Androgen Receptor	86.01%	96.43%
CHEMBL4208	P20618	Proteasome component C5	85.91%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.18%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.72%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.17%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.66%	97.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.16%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.04%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14634292
• LOTUS: LTS0144053
• wikiData: Q105307079