7-hydroxy-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-3-one

Details

• Internal ID: e77f4ec6-e344-46e2-a887-8a91cce9047a
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 7-hydroxy-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-3-one
• InChI: InChI=1S/C15H24O3/c1-14(2)11-5-4-9-10(8-18-13(9)17)15(11,3)7-6-12(14)16/h9-12,16H,4-8H2,1-3H3
• InChI Key: JNJFLVMDOAOTGH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.37
• 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	+	0.9945	99.45%
Caco-2	+	0.7353	73.53%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8188	81.88%
OATP2B1 inhibitior	-	0.8471	84.71%
OATP1B1 inhibitior	+	0.9269	92.69%
OATP1B3 inhibitior	+	0.9200	92.00%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.6500	65.00%
BSEP inhibitior	-	0.8052	80.52%
P-glycoprotein inhibitior	-	0.8774	87.74%
P-glycoprotein substrate	-	0.9358	93.58%
CYP3A4 substrate	+	0.6059	60.59%
CYP2C9 substrate	-	0.8164	81.64%
CYP2D6 substrate	-	0.8228	82.28%
CYP3A4 inhibition	-	0.7454	74.54%
CYP2C9 inhibition	-	0.7069	70.69%
CYP2C19 inhibition	-	0.7838	78.38%
CYP2D6 inhibition	-	0.9578	95.78%
CYP1A2 inhibition	-	0.8875	88.75%
CYP2C8 inhibition	-	0.9179	91.79%
CYP inhibitory promiscuity	-	0.9580	95.80%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6384	63.84%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.7780	77.80%
Skin irritation	-	0.6097	60.97%
Skin corrosion	-	0.9288	92.88%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6865	68.65%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5826	58.26%
skin sensitisation	-	0.8181	81.81%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.6176	61.76%
Acute Oral Toxicity (c)	III	0.5304	53.04%
Estrogen receptor binding	+	0.6953	69.53%
Androgen receptor binding	+	0.5765	57.65%
Thyroid receptor binding	-	0.5285	52.85%
Glucocorticoid receptor binding	-	0.4886	48.86%
Aromatase binding	-	0.6310	63.10%
PPAR gamma	-	0.5722	57.22%
Honey bee toxicity	-	0.8313	83.13%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9684	96.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.89%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.36%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.38%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.35%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.23%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.11%	96.77%
CHEMBL2581	P07339	Cathepsin D	84.42%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.06%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.76%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.45%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.58%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.08%	96.61%
CHEMBL1871	P10275	Androgen Receptor	80.91%	96.43%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162851829
• LOTUS: LTS0097881
• wikiData: Q105131949