Palmaerone G

Details

• Internal ID: f49b6fb8-2d6f-4554-bc9a-55af97be5760
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: (3R)-7-chloro-6-hydroxy-8-methoxy-3-methyl-3,4-dihydroisochromen-1-one
• InChI: InChI=1S/C11H11ClO4/c1-5-3-6-4-7(13)9(12)10(15-2)8(6)11(14)16-5/h4-5,13H,3H2,1-2H3/t5-/m1/s1
• InChI Key: SMTOUPGUZZJDSZ-RXMQYKEDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₁ClO₄
• Molecular Weight: 242.65 g/mol
• Exact Mass: 242.0345865 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.16
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• (3R)-7-chloro-6-hydroxy-8-methoxy-3-methyl-3,4-dihydroisochromen-1-one
• RefChem:169661
• CHEBI:215500

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9767	97.67%
Caco-2	+	0.8097	80.97%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Lysosomes	0.4920	49.20%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.9050	90.50%
OATP1B3 inhibitior	+	0.9551	95.51%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9663	96.63%
P-glycoprotein inhibitior	-	0.9521	95.21%
P-glycoprotein substrate	-	0.9390	93.90%
CYP3A4 substrate	+	0.5524	55.24%
CYP2C9 substrate	-	0.5744	57.44%
CYP2D6 substrate	-	0.8253	82.53%
CYP3A4 inhibition	-	0.6074	60.74%
CYP2C9 inhibition	+	0.6167	61.67%
CYP2C19 inhibition	-	0.6985	69.85%
CYP2D6 inhibition	-	0.8073	80.73%
CYP1A2 inhibition	+	0.6088	60.88%
CYP2C8 inhibition	-	0.8605	86.05%
CYP inhibitory promiscuity	-	0.5661	56.61%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8193	81.93%
Carcinogenicity (trinary)	Danger	0.4687	46.87%
Eye corrosion	-	0.9705	97.05%
Eye irritation	+	0.8050	80.50%
Skin irritation	-	0.6714	67.14%
Skin corrosion	-	0.9403	94.03%
Ames mutagenesis	-	0.6454	64.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5725	57.25%
Micronuclear	+	0.5548	55.48%
Hepatotoxicity	+	0.7407	74.07%
skin sensitisation	-	0.8583	85.83%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.5670	56.70%
Acute Oral Toxicity (c)	II	0.5044	50.44%
Estrogen receptor binding	-	0.4919	49.19%
Androgen receptor binding	+	0.5922	59.22%
Thyroid receptor binding	+	0.5397	53.97%
Glucocorticoid receptor binding	-	0.5804	58.04%
Aromatase binding	-	0.7423	74.23%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8938	89.38%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9590	95.90%

Targets

Proven Targets:

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	99.19%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.47%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.79%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.88%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	88.52%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	88.39%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.10%	94.45%
CHEMBL2581	P07339	Cathepsin D	86.89%	98.95%
CHEMBL217	P14416	Dopamine D2 receptor	86.38%	95.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.38%	96.09%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	82.58%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.94%	96.95%
CHEMBL2056	P21728	Dopamine D1 receptor	81.70%	91.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.26%	99.15%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.26%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590929
• LOTUS: LTS0131722
• wikiData: Q105256164