5,5-dimethyl-3-propan-2-yl-7,8-dihydro-6H-anthracene-1,2-dione

Details

• Internal ID: e40c2652-8718-44e6-bd68-3ee50da219d8
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones
• IUPAC Name: 5,5-dimethyl-3-propan-2-yl-7,8-dihydro-6H-anthracene-1,2-dione
• InChI: InChI=1S/C19H22O2/c1-11(2)14-9-13-10-16-12(6-5-7-19(16,3)4)8-15(13)18(21)17(14)20/h8-11H,5-7H2,1-4H3
• InChI Key: SDZXLPMUHATSJW-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₂
• Molecular Weight: 282.40 g/mol
• Exact Mass: 282.161979940 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 4.11
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

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	+	0.8811	88.11%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7309	73.09%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8771	87.71%
OATP1B3 inhibitior	+	0.9321	93.21%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.5450	54.50%
P-glycoprotein inhibitior	-	0.8222	82.22%
P-glycoprotein substrate	-	0.8201	82.01%
CYP3A4 substrate	+	0.5416	54.16%
CYP2C9 substrate	-	0.8058	80.58%
CYP2D6 substrate	-	0.8231	82.31%
CYP3A4 inhibition	-	0.8388	83.88%
CYP2C9 inhibition	+	0.6039	60.39%
CYP2C19 inhibition	+	0.8378	83.78%
CYP2D6 inhibition	-	0.7830	78.30%
CYP1A2 inhibition	+	0.6637	66.37%
CYP2C8 inhibition	-	0.9352	93.52%
CYP inhibitory promiscuity	+	0.5412	54.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5352	53.52%
Eye corrosion	-	0.9926	99.26%
Eye irritation	-	0.9224	92.24%
Skin irritation	-	0.5527	55.27%
Skin corrosion	-	0.9573	95.73%
Ames mutagenesis	-	0.6264	62.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.5779	57.79%
Micronuclear	-	0.9141	91.41%
Hepatotoxicity	+	0.5021	50.21%
skin sensitisation	+	0.7046	70.46%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.6428	64.28%
Acute Oral Toxicity (c)	III	0.6560	65.60%
Estrogen receptor binding	-	0.4941	49.41%
Androgen receptor binding	-	0.5679	56.79%
Thyroid receptor binding	-	0.4920	49.20%
Glucocorticoid receptor binding	+	0.5711	57.11%
Aromatase binding	+	0.6170	61.70%
PPAR gamma	+	0.7652	76.52%
Honey bee toxicity	-	0.8233	82.33%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9966	99.66%

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	97.19%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.06%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	96.88%	96.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.21%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	92.25%	94.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.36%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.43%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.37%	82.69%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.71%	93.40%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.13%	93.99%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.35%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.30%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.96%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.27%	96.77%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	81.58%	94.05%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.42%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.32%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.27%	86.33%

Plants that contains it

• Premna serratifolia

Cross-Links

• PubChem: 56924751
• LOTUS: LTS0232971
• wikiData: Q105250957