Cepharadione B

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	7c305e77-91e8-4ef0-bf7a-ad43adfaa7d9
Taxonomy	Alkaloids and derivatives > Aporphines > 4,5-dioxoaporphines
IUPAC Name	15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-11,12-dione
SMILES (Canonical)	CN1C2=CC3=CC=CC=C3C4=C2C(=CC(=C4OC)OC)C(=O)C1=O
SMILES (Isomeric)	CN1C2=CC3=CC=CC=C3C4=C2C(=CC(=C4OC)OC)C(=O)C1=O
InChI	InChI=1S/C19H15NO4/c1-20-13-8-10-6-4-5-7-11(10)16-15(13)12(17(21)19(20)22)9-14(23-2)18(16)24-3/h4-9H,1-3H3
InChI Key	AFKGBLKLNRDQFN-UHFFFAOYSA-N
Popularity	5 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₉H₁₅NO₄
Molecular Weight	321.30 g/mol
Exact Mass	321.10010796 g/mol
Topological Polar Surface Area (TPSA)	55.80 Å²
XlogP	3.30
Atomic LogP (AlogP)	3.17
H-Bond Acceptor	4
H-Bond Donor	0
Rotatable Bonds	2

Synonyms

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55610-02-1

1,2-dimethoxy-6-methyl-4h-dibenzo[de,g]quinoline-4,5(6h)-dione

47F7X76GJ6

15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-11,12-dione

4H-Dibenzo[de,g]quinoline-4,5(6H)-dione, 1,2-dimethoxy-6-methyl-

1,2-DIMETHOXY-6-METHYL-4H-DIBENZO(DE,G)QUINOLINE-4,5(6H)-DIONE

4H-DIBENZO(DE,G)QUINOLINE-4,5(6H)-DIONE, 1,2-DIMETHOXY-6-METHYL-

UNII-47F7X76GJ6

CHEMBL396085

DTXSID70204159

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8802	88.02%
Caco-2	+	0.8866	88.66%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.4242	42.42%
OATP2B1 inhibitior	-	0.8523	85.23%
OATP1B1 inhibitior	+	0.9390	93.90%
OATP1B3 inhibitior	+	0.9567	95.67%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9814	98.14%
BSEP inhibitior	+	0.6625	66.25%
P-glycoprotein inhibitior	-	0.5346	53.46%
P-glycoprotein substrate	-	0.8501	85.01%
CYP3A4 substrate	+	0.5822	58.22%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8508	85.08%
CYP3A4 inhibition	-	0.6154	61.54%
CYP2C9 inhibition	-	0.8138	81.38%
CYP2C19 inhibition	-	0.8809	88.09%
CYP2D6 inhibition	-	0.9677	96.77%
CYP1A2 inhibition	+	0.7540	75.40%
CYP2C8 inhibition	-	0.6133	61.33%
CYP inhibitory promiscuity	-	0.5335	53.35%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5501	55.01%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.7319	73.19%
Skin irritation	-	0.8371	83.71%
Skin corrosion	-	0.9676	96.76%
Ames mutagenesis	+	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4919	49.19%
Micronuclear	+	0.7059	70.59%
Hepatotoxicity	-	0.5321	53.21%
skin sensitisation	-	0.9503	95.03%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6076	60.76%
Nephrotoxicity	-	0.7131	71.31%
Acute Oral Toxicity (c)	III	0.7093	70.93%
Estrogen receptor binding	+	0.8997	89.97%
Androgen receptor binding	+	0.6868	68.68%
Thyroid receptor binding	+	0.5738	57.38%
Glucocorticoid receptor binding	+	0.7756	77.56%
Aromatase binding	+	0.7267	72.67%
PPAR gamma	-	0.5136	51.36%
Honey bee toxicity	-	0.8820	88.20%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.8100	81.00%
Fish aquatic toxicity	+	0.7707	77.07%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.77%	95.56%
CHEMBL4302	P08183	P-glycoprotein 1	94.68%	92.98%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.32%	94.00%
CHEMBL2581	P07339	Cathepsin D	91.97%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.87%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.87%	91.11%
CHEMBL2535	P11166	Glucose transporter	89.57%	98.75%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	89.48%	96.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.22%	96.09%
CHEMBL214	P08908	Serotonin 1a (5-HT1a) receptor	87.37%	92.83%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	87.18%	80.78%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	86.98%	85.94%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.08%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.03%	99.23%
CHEMBL2056	P21728	Dopamine D1 receptor	85.97%	91.00%
CHEMBL1907	P15144	Aminopeptidase N	84.05%	93.31%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.09%	93.99%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.08%	95.83%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.71%	89.00%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	81.52%	92.67%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.41%	82.69%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.