Javanicin

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	e651dec7-717f-4ea3-847b-a88f27dec363
Taxonomy	Benzenoids > Naphthalenes > Naphthoquinones
IUPAC Name	5,8-dihydroxy-2-methoxy-6-methyl-7-(2-oxopropyl)naphthalene-1,4-dione
SMILES (Canonical)	CC1=C(C(=C2C(=C1O)C(=O)C=C(C2=O)OC)O)CC(=O)C
SMILES (Isomeric)	CC1=C(C(=C2C(=C1O)C(=O)C=C(C2=O)OC)O)CC(=O)C
InChI	InChI=1S/C15H14O6/c1-6(16)4-8-7(2)13(18)11-9(17)5-10(21-3)15(20)12(11)14(8)19/h5,18-19H,4H2,1-3H3
InChI Key	UHPMCKVQTMMPCG-UHFFFAOYSA-N
Popularity	149 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₅H₁₄O₆
Molecular Weight	290.27 g/mol
Exact Mass	290.07903816 g/mol
Topological Polar Surface Area (TPSA)	101.00 Å²
XlogP	2.00
Atomic LogP (AlogP)	1.45
H-Bond Acceptor	6
H-Bond Donor	2
Rotatable Bonds	3

Synonyms

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476-45-9

Javanicin (Fusarium)

HSDB 3501

UNII-YNR51WFW2R

YNR51WFW2R

BRN 2296055

3-Acetonyl-5,8-dihydroxy-6-methoxy-2-methyl-1,4-naphthoquinone

1,4-Naphthalenedione, 5,8-dihydroxy-6-methoxy-2-methyl-3-(2-oxopropyl)-

5,8-Dihydroxy-6-methoxy-3-(2-oxopropyl)-1,4-naphthalenedione

1,4-Naphthoquinone, 3-acetonyl-5,8-dihydroxy-6-methoxy-2-methyl-

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	+	0.9933	99.33%
Caco-2	+	0.6487	64.87%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6510	65.10%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8623	86.23%
OATP1B3 inhibitior	+	0.8907	89.07%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8649	86.49%
P-glycoprotein inhibitior	-	0.8939	89.39%
P-glycoprotein substrate	-	0.9075	90.75%
CYP3A4 substrate	-	0.5251	52.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8333	83.33%
CYP3A4 inhibition	-	0.7220	72.20%
CYP2C9 inhibition	-	0.6782	67.82%
CYP2C19 inhibition	-	0.5687	56.87%
CYP2D6 inhibition	-	0.5669	56.69%
CYP1A2 inhibition	+	0.8613	86.13%
CYP2C8 inhibition	-	0.6500	65.00%
CYP inhibitory promiscuity	-	0.5259	52.59%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9195	91.95%
Carcinogenicity (trinary)	Non-required	0.6440	64.40%
Eye corrosion	-	0.9881	98.81%
Eye irritation	+	0.6380	63.80%
Skin irritation	-	0.7429	74.29%
Skin corrosion	-	0.9436	94.36%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6194	61.94%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.5620	56.20%
skin sensitisation	-	0.7730	77.30%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.6124	61.24%
Acute Oral Toxicity (c)	III	0.3976	39.76%
Estrogen receptor binding	+	0.6841	68.41%
Androgen receptor binding	-	0.5165	51.65%
Thyroid receptor binding	-	0.8328	83.28%
Glucocorticoid receptor binding	+	0.5601	56.01%
Aromatase binding	-	0.6492	64.92%
PPAR gamma	+	0.5841	58.41%
Honey bee toxicity	-	0.9297	92.97%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9930	99.30%

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.53%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.57%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.98%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.57%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.44%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.16%	97.21%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	84.74%	92.68%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.15%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.89%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.61%	96.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.53%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.35%	96.00%
CHEMBL4208	P20618	Proteasome component C5	80.55%	90.00%

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.

Phellodendron amurense

Stephania tetrandra