12,13-Dimethoxy-4,8-dimethyltetracyclo[8.4.0.03,8.04,6]tetradeca-1(10),12-diene-11,14-dione

Details

• Internal ID: 70efeeca-dba1-4529-9100-f0b649c4e07a
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones
• IUPAC Name: 12,13-dimethoxy-4,8-dimethyltetracyclo[8.4.0.03,8.04,6]tetradeca-1(10),12-diene-11,14-dione
• InChI: InChI=1S/C18H22O4/c1-17-6-9-7-18(9,2)12(17)5-10-11(8-17)14(20)16(22-4)15(21-3)13(10)19/h9,12H,5-8H2,1-4H3
• InChI Key: NEJIHSOYOUJINI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂O₄
• Molecular Weight: 302.40 g/mol
• Exact Mass: 302.15180918 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.79
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9974	99.74%
Caco-2	+	0.8711	87.11%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7115	71.15%
OATP2B1 inhibitior	-	0.8534	85.34%
OATP1B1 inhibitior	+	0.9458	94.58%
OATP1B3 inhibitior	+	0.9677	96.77%
MATE1 inhibitior	-	0.6400	64.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7890	78.90%
P-glycoprotein inhibitior	-	0.6547	65.47%
P-glycoprotein substrate	-	0.8434	84.34%
CYP3A4 substrate	+	0.5457	54.57%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8564	85.64%
CYP3A4 inhibition	-	0.6550	65.50%
CYP2C9 inhibition	-	0.8120	81.20%
CYP2C19 inhibition	-	0.8346	83.46%
CYP2D6 inhibition	-	0.9546	95.46%
CYP1A2 inhibition	-	0.7353	73.53%
CYP2C8 inhibition	-	0.9459	94.59%
CYP inhibitory promiscuity	-	0.7249	72.49%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9620	96.20%
Carcinogenicity (trinary)	Non-required	0.5302	53.02%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.7471	74.71%
Skin irritation	-	0.6019	60.19%
Skin corrosion	-	0.9657	96.57%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4290	42.90%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	+	0.5552	55.52%
skin sensitisation	-	0.7262	72.62%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.7412	74.12%
Acute Oral Toxicity (c)	III	0.4563	45.63%
Estrogen receptor binding	+	0.6717	67.17%
Androgen receptor binding	+	0.5361	53.61%
Thyroid receptor binding	+	0.6135	61.35%
Glucocorticoid receptor binding	+	0.5929	59.29%
Aromatase binding	-	0.5825	58.25%
PPAR gamma	+	0.7235	72.35%
Honey bee toxicity	-	0.8019	80.19%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9971	99.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.15%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.32%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.71%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.68%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.54%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	89.53%	94.75%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.65%	82.69%
CHEMBL2581	P07339	Cathepsin D	88.50%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.44%	97.25%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.37%	97.14%
CHEMBL2996	Q05655	Protein kinase C delta	82.40%	97.79%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.27%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.01%	95.89%
CHEMBL299	P17252	Protein kinase C alpha	80.81%	98.03%

Plants that contains it

• Varronia oaxacana

Cross-Links

• PubChem: 75029414
• LOTUS: LTS0210351
• wikiData: Q105177967