Torachrysone

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	e39a5262-023c-4778-a09c-5f09e5627032
Taxonomy	Benzenoids > Naphthalenes > Naphthols and derivatives
IUPAC Name	1-(1,8-dihydroxy-6-methoxy-3-methylnaphthalen-2-yl)ethanone
SMILES (Canonical)	CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)O)OC
SMILES (Isomeric)	CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)O)OC
InChI	InChI=1S/C14H14O4/c1-7-4-9-5-10(18-3)6-11(16)13(9)14(17)12(7)8(2)15/h4-6,16-17H,1-3H3
InChI Key	BIJOPUWEMBBDEG-UHFFFAOYSA-N
Popularity	5 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₄H₁₄O₄
Molecular Weight	246.26 g/mol
Exact Mass	246.08920892 g/mol
Topological Polar Surface Area (TPSA)	66.80 Å²
XlogP	3.00
Atomic LogP (AlogP)	2.77
H-Bond Acceptor	4
H-Bond Donor	2
Rotatable Bonds	2

Synonyms

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22649-04-3

Nakahalene

1-(1,8-dihydroxy-6-methoxy-3-methylnaphthalen-2-yl)ethanone

Nakahalene;Trachrysone

64TGU59DZ3

CHEBI:81265

1-(1,8-Dihydroxy-6-methoxy-3-methyl-2-naphthalenyl)ethanone

1-(1,8-dihydroxy-6-methoxy-3-methylnaphthalen-2-yl)ethan-1-one

1-(6-Methoxy-3-methyl-1,8-bis(oxidanyl)naphthalen-2-yl)ethanone

Ethanone, 1-(1,8-dihydroxy-6-methoxy-3-methyl-2-naphthalenyl)-

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	+	0.9882	98.82%
Caco-2	+	0.7998	79.98%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7784	77.84%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9251	92.51%
OATP1B3 inhibitior	+	0.8770	87.70%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7746	77.46%
P-glycoprotein inhibitior	-	0.8788	87.88%
P-glycoprotein substrate	-	0.9175	91.75%
CYP3A4 substrate	-	0.5327	53.27%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8079	80.79%
CYP3A4 inhibition	+	0.5459	54.59%
CYP2C9 inhibition	-	0.7326	73.26%
CYP2C19 inhibition	+	0.5056	50.56%
CYP2D6 inhibition	-	0.8119	81.19%
CYP1A2 inhibition	+	0.9469	94.69%
CYP2C8 inhibition	+	0.4831	48.31%
CYP inhibitory promiscuity	+	0.6949	69.49%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8522	85.22%
Carcinogenicity (trinary)	Non-required	0.6322	63.22%
Eye corrosion	-	0.9820	98.20%
Eye irritation	+	0.9026	90.26%
Skin irritation	-	0.6563	65.63%
Skin corrosion	-	0.9596	95.96%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5330	53.30%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.9154	91.54%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.6190	61.90%
Acute Oral Toxicity (c)	III	0.5624	56.24%
Estrogen receptor binding	+	0.7490	74.90%
Androgen receptor binding	-	0.5149	51.49%
Thyroid receptor binding	-	0.5804	58.04%
Glucocorticoid receptor binding	+	0.5587	55.87%
Aromatase binding	+	0.5280	52.80%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.9185	91.85%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9714	97.14%

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	97.60%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.14%	99.15%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	95.04%	92.68%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.20%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.34%	94.00%
CHEMBL4208	P20618	Proteasome component C5	87.85%	90.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.67%	93.65%
CHEMBL3401	O75469	Pregnane X receptor	86.59%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.01%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.49%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.38%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.37%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.31%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.86%	95.50%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.02%	93.10%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.84%	97.21%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.11%	94.42%

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.