2-Methoxyphenalen-1-one

Details

• Internal ID: 0b5d8244-0768-485f-bb7e-a0d84862ebc7
• Taxonomy: Benzenoids > Phenalenes > Phenalenones
• IUPAC Name: 2-methoxyphenalen-1-one
• SMILES (Canonical): COC1=CC2=CC=CC3=C2C(=CC=C3)C1=O
• SMILES (Isomeric): COC1=CC2=CC=CC3=C2C(=CC=C3)C1=O
• InChI: InChI=1S/C14H10O2/c1-16-12-8-10-6-2-4-9-5-3-7-11(13(9)10)14(12)15/h2-8H,1H3
• InChI Key: FMZHCYXNNGLTLF-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₀O₂
• Molecular Weight: 210.23 g/mol
• Exact Mass: 210.068079557 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.02
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 51652-39-2
• 2-methoxy-1H-phenalen-1-one
• CHEMBL226661
• orb1683754
• SCHEMBL30166018
• BCA65239
• AKOS025289125
• CS-0203572

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7626	76.26%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.8143	81.43%
Subcellular localzation	Mitochondria	0.6732	67.32%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9567	95.67%
OATP1B3 inhibitior	+	0.9832	98.32%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6690	66.90%
P-glycoprotein inhibitior	-	0.9121	91.21%
P-glycoprotein substrate	-	0.9278	92.78%
CYP3A4 substrate	-	0.5864	58.64%
CYP2C9 substrate	-	0.6492	64.92%
CYP2D6 substrate	-	0.7496	74.96%
CYP3A4 inhibition	-	0.7124	71.24%
CYP2C9 inhibition	-	0.6120	61.20%
CYP2C19 inhibition	+	0.7298	72.98%
CYP2D6 inhibition	-	0.8928	89.28%
CYP1A2 inhibition	+	0.9159	91.59%
CYP2C8 inhibition	-	0.8820	88.20%
CYP inhibitory promiscuity	+	0.8007	80.07%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8273	82.73%
Carcinogenicity (trinary)	Warning	0.3899	38.99%
Eye corrosion	-	0.9608	96.08%
Eye irritation	+	0.9695	96.95%
Skin irritation	-	0.6165	61.65%
Skin corrosion	-	0.9910	99.10%
Ames mutagenesis	+	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6510	65.10%
Micronuclear	+	0.5051	50.51%
Hepatotoxicity	+	0.5927	59.27%
skin sensitisation	+	0.7136	71.36%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.8508	85.08%
Acute Oral Toxicity (c)	III	0.5996	59.96%
Estrogen receptor binding	+	0.7697	76.97%
Androgen receptor binding	-	0.5391	53.91%
Thyroid receptor binding	-	0.5914	59.14%
Glucocorticoid receptor binding	-	0.7292	72.92%
Aromatase binding	+	0.7021	70.21%
PPAR gamma	-	0.7448	74.48%
Honey bee toxicity	-	0.8606	86.06%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.9651	96.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	96.19%	91.49%
CHEMBL2581	P07339	Cathepsin D	94.63%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.59%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.77%	86.33%
CHEMBL2535	P11166	Glucose transporter	89.11%	98.75%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	88.99%	96.67%
CHEMBL1907	P15144	Aminopeptidase N	88.79%	93.31%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.75%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.95%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.59%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.77%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.42%	91.11%
CHEMBL1255126	O15151	Protein Mdm4	81.68%	90.20%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.53%	96.09%

Plants that contains it

• Musa acuminata

Cross-Links

• PubChem: 5027250
• LOTUS: LTS0185930
• wikiData: Q104998158