Argentone

Details

• Internal ID: b2ba9c1f-f0be-4085-98bf-68e3b3c11927
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: (4aS)-3-methoxy-1,4a-dimethyl-7-propan-2-yl-5,6-dihydronaphthalen-2-one
• SMILES (Canonical): CC1=C2C=C(CCC2(C=C(C1=O)OC)C)C(C)C
• SMILES (Isomeric): CC1=C2C=C(CC[C@]2(C=C(C1=O)OC)C)C(C)C
• InChI: InChI=1S/C16H22O2/c1-10(2)12-6-7-16(4)9-14(18-5)15(17)11(3)13(16)8-12/h8-10H,6-7H2,1-5H3/t16-/m0/s1
• InChI Key: FHNDXUYNRPSKDT-INIZCTEOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₂
• Molecular Weight: 246.34 g/mol
• Exact Mass: 246.161979940 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.80
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• CHEMBL2269940

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8660	86.60%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.8286	82.86%
Subcellular localzation	Mitochondria	0.6709	67.09%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.9202	92.02%
OATP1B3 inhibitior	+	0.9640	96.40%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.6694	66.94%
P-glycoprotein inhibitior	-	0.9154	91.54%
P-glycoprotein substrate	-	0.8874	88.74%
CYP3A4 substrate	+	0.5507	55.07%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8505	85.05%
CYP3A4 inhibition	-	0.7725	77.25%
CYP2C9 inhibition	-	0.7303	73.03%
CYP2C19 inhibition	+	0.5286	52.86%
CYP2D6 inhibition	-	0.8589	85.89%
CYP1A2 inhibition	-	0.6613	66.13%
CYP2C8 inhibition	-	0.8802	88.02%
CYP inhibitory promiscuity	-	0.6266	62.66%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8963	89.63%
Carcinogenicity (trinary)	Non-required	0.4721	47.21%
Eye corrosion	-	0.9857	98.57%
Eye irritation	+	0.6288	62.88%
Skin irritation	-	0.5828	58.28%
Skin corrosion	-	0.9707	97.07%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3922	39.22%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5215	52.15%
skin sensitisation	+	0.6150	61.50%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.5564	55.64%
Acute Oral Toxicity (c)	III	0.7801	78.01%
Estrogen receptor binding	-	0.7754	77.54%
Androgen receptor binding	-	0.5244	52.44%
Thyroid receptor binding	-	0.5308	53.08%
Glucocorticoid receptor binding	-	0.6089	60.89%
Aromatase binding	-	0.5633	56.33%
PPAR gamma	-	0.7092	70.92%
Honey bee toxicity	-	0.7198	71.98%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9603	96.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.78%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.66%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	90.98%	94.75%
CHEMBL2581	P07339	Cathepsin D	90.42%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.66%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.37%	96.38%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.73%	93.99%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.42%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.02%	93.40%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.14%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.93%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.66%	95.89%

Plants that contains it

• Parthenium argentatum

Cross-Links

• PubChem: 10824338
• LOTUS: LTS0205608
• wikiData: Q104995357