7-Hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione

Details

• Internal ID: dbdd3952-09f4-407a-bfcb-1e1850b26f07
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 7-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione
• InChI: InChI=1S/C15H20O4/c1-14(2)9-5-4-8-11(13(18)19-12(8)17)15(9,3)7-6-10(14)16/h4,9-11,16H,5-7H2,1-3H3
• InChI Key: IHYRQBZEYBEIMC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.82
• H-Bond Acceptor: 4
• 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	+	0.9943	99.43%
Caco-2	+	0.7187	71.87%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8305	83.05%
OATP2B1 inhibitior	-	0.8558	85.58%
OATP1B1 inhibitior	+	0.9356	93.56%
OATP1B3 inhibitior	+	0.8259	82.59%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	+	0.5397	53.97%
BSEP inhibitior	-	0.8356	83.56%
P-glycoprotein inhibitior	-	0.9194	91.94%
P-glycoprotein substrate	-	0.9316	93.16%
CYP3A4 substrate	+	0.6211	62.11%
CYP2C9 substrate	-	0.7688	76.88%
CYP2D6 substrate	-	0.8801	88.01%
CYP3A4 inhibition	-	0.6760	67.60%
CYP2C9 inhibition	-	0.8392	83.92%
CYP2C19 inhibition	-	0.8844	88.44%
CYP2D6 inhibition	-	0.9618	96.18%
CYP1A2 inhibition	-	0.7607	76.07%
CYP2C8 inhibition	-	0.9309	93.09%
CYP inhibitory promiscuity	-	0.9426	94.26%
UGT catelyzed	-	0.6638	66.38%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5245	52.45%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.8269	82.69%
Skin irritation	+	0.6538	65.38%
Skin corrosion	-	0.8963	89.63%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6051	60.51%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.6074	60.74%
skin sensitisation	-	0.7573	75.73%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	+	0.5423	54.23%
Acute Oral Toxicity (c)	I	0.5324	53.24%
Estrogen receptor binding	+	0.6634	66.34%
Androgen receptor binding	+	0.5288	52.88%
Thyroid receptor binding	-	0.4874	48.74%
Glucocorticoid receptor binding	-	0.5983	59.83%
Aromatase binding	-	0.7211	72.11%
PPAR gamma	+	0.5781	57.81%
Honey bee toxicity	-	0.9135	91.35%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9952	99.52%

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	95.38%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.47%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.89%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.08%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.26%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.24%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.43%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.10%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.85%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.40%	82.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.56%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85386004
• LOTUS: LTS0178630
• wikiData: Q105113320