9a-Hydroxy-4a,8,8-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-2-one

Details

• Internal ID: 5467808f-e465-466e-a41d-fcfbb18ec9cc
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 9a-hydroxy-4a,8,8-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-2-one
• InChI: InChI=1S/C15H22O3/c1-13(2)5-4-6-14(3)8-10-7-12(16)18-15(10,17)9-11(13)14/h7,11,17H,4-6,8-9H2,1-3H3
• InChI Key: RMUYAJKSOYDPDI-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.78
• 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	+	0.8219	82.19%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7044	70.44%
OATP2B1 inhibitior	-	0.8516	85.16%
OATP1B1 inhibitior	+	0.9140	91.40%
OATP1B3 inhibitior	+	0.9483	94.83%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.7909	79.09%
P-glycoprotein inhibitior	-	0.9419	94.19%
P-glycoprotein substrate	-	0.9051	90.51%
CYP3A4 substrate	+	0.5812	58.12%
CYP2C9 substrate	-	0.8226	82.26%
CYP2D6 substrate	-	0.8904	89.04%
CYP3A4 inhibition	-	0.7775	77.75%
CYP2C9 inhibition	-	0.7844	78.44%
CYP2C19 inhibition	-	0.7686	76.86%
CYP2D6 inhibition	-	0.9434	94.34%
CYP1A2 inhibition	-	0.7936	79.36%
CYP2C8 inhibition	-	0.8444	84.44%
CYP inhibitory promiscuity	-	0.9288	92.88%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5020	50.20%
Eye corrosion	-	0.9865	98.65%
Eye irritation	-	0.8241	82.41%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9321	93.21%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5230	52.30%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.5518	55.18%
skin sensitisation	-	0.6431	64.31%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.5064	50.64%
Acute Oral Toxicity (c)	III	0.3455	34.55%
Estrogen receptor binding	-	0.6023	60.23%
Androgen receptor binding	+	0.5444	54.44%
Thyroid receptor binding	-	0.5241	52.41%
Glucocorticoid receptor binding	+	0.6334	63.34%
Aromatase binding	-	0.6141	61.41%
PPAR gamma	-	0.6254	62.54%
Honey bee toxicity	-	0.9176	91.76%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9838	98.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.13%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.40%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.18%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.50%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.13%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.34%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.92%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.66%	93.04%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.94%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	82.88%	91.49%
CHEMBL1937	Q92769	Histone deacetylase 2	81.91%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.53%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.86%	94.45%

Plants that contains it

• Schistochila glaucescens

Cross-Links

• PubChem: 85132670
• LOTUS: LTS0080795
• wikiData: Q105241086