4,8-Dimethyltetracyclo[8.4.0.03,8.04,6]tetradeca-1(10),12-diene-11,14-dione

Details

• Internal ID: 94b0b086-87d8-4432-861f-f8f2550f7351
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones
• IUPAC Name: 4,8-dimethyltetracyclo[8.4.0.03,8.04,6]tetradeca-1(10),12-diene-11,14-dione
• InChI: InChI=1S/C16H18O2/c1-15-6-9-7-16(9,2)14(15)5-10-11(8-15)13(18)4-3-12(10)17/h3-4,9,14H,5-8H2,1-2H3
• InChI Key: PMOALYDYEGEJOE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₂
• Molecular Weight: 242.31 g/mol
• Exact Mass: 242.130679813 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.84
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• 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	+	0.8081	80.81%
Blood Brain Barrier	+	0.7580	75.80%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6052	60.52%
OATP2B1 inhibitior	-	0.8525	85.25%
OATP1B1 inhibitior	+	0.9588	95.88%
OATP1B3 inhibitior	+	0.9712	97.12%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8485	84.85%
P-glycoprotein inhibitior	-	0.9382	93.82%
P-glycoprotein substrate	-	0.8917	89.17%
CYP3A4 substrate	+	0.5081	50.81%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8849	88.49%
CYP3A4 inhibition	-	0.8209	82.09%
CYP2C9 inhibition	-	0.7534	75.34%
CYP2C19 inhibition	-	0.6344	63.44%
CYP2D6 inhibition	-	0.8995	89.95%
CYP1A2 inhibition	-	0.8022	80.22%
CYP2C8 inhibition	-	0.9728	97.28%
CYP inhibitory promiscuity	-	0.6555	65.55%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9213	92.13%
Carcinogenicity (trinary)	Non-required	0.4395	43.95%
Eye corrosion	-	0.9799	97.99%
Eye irritation	-	0.9420	94.20%
Skin irritation	-	0.5831	58.31%
Skin corrosion	-	0.9608	96.08%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5810	58.10%
Micronuclear	-	0.6777	67.77%
Hepatotoxicity	+	0.6520	65.20%
skin sensitisation	+	0.6773	67.73%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.7202	72.02%
Acute Oral Toxicity (c)	III	0.6694	66.94%
Estrogen receptor binding	+	0.6463	64.63%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.6258	62.58%
Glucocorticoid receptor binding	-	0.6244	62.44%
Aromatase binding	-	0.6500	65.00%
PPAR gamma	+	0.7737	77.37%
Honey bee toxicity	-	0.8982	89.82%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9956	99.56%

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	92.06%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.48%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.11%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.23%	94.45%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	87.13%	85.30%
CHEMBL2581	P07339	Cathepsin D	86.81%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.82%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.75%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.47%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.91%	82.69%

Plants that contains it

• Cordia globifera

Cross-Links

• PubChem: 75214929
• LOTUS: LTS0083338
• wikiData: Q105211618