Poncimarin

Details

• Internal ID: 4d30546d-509d-4b12-9366-957f36421203
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 7-[(3,3-dimethyloxiran-2-yl)methoxy]-8-[(3,3-dimethyloxiran-2-yl)methyl]chromen-2-one
• SMILES (Canonical): CC1(C(O1)CC2=C(C=CC3=C2OC(=O)C=C3)OCC4C(O4)(C)C)C
• SMILES (Isomeric): CC1(C(O1)CC2=C(C=CC3=C2OC(=O)C=C3)OCC4C(O4)(C)C)C
• InChI: InChI=1S/C19H22O5/c1-18(2)14(23-18)9-12-13(21-10-15-19(3,4)24-15)7-5-11-6-8-16(20)22-17(11)12/h5-8,14-15H,9-10H2,1-4H3
• InChI Key: ICRMRGFEHCUSRS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₅
• Molecular Weight: 330.40 g/mol
• Exact Mass: 330.14672380 g/mol
• Topological Polar Surface Area (TPSA): 60.60 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.07
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• Npc310839
• Poncimarin
• 55916-48-8
• 7-[(3,3-dimethyloxiran-2-yl)methoxy]-8-[(3,3-dimethyloxiran-2-yl)methyl]chromen-2-one
• SCHEMBL30036335
• XP163688

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9779	97.79%
Caco-2	+	0.6662	66.62%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7399	73.99%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9115	91.15%
OATP1B3 inhibitior	+	0.9235	92.35%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8000	80.00%
P-glycoprotein inhibitior	-	0.5495	54.95%
P-glycoprotein substrate	-	0.7594	75.94%
CYP3A4 substrate	-	0.5071	50.71%
CYP2C9 substrate	-	0.6506	65.06%
CYP2D6 substrate	-	0.8114	81.14%
CYP3A4 inhibition	-	0.8556	85.56%
CYP2C9 inhibition	-	0.7579	75.79%
CYP2C19 inhibition	+	0.5102	51.02%
CYP2D6 inhibition	-	0.8976	89.76%
CYP1A2 inhibition	+	0.5938	59.38%
CYP2C8 inhibition	+	0.4880	48.80%
CYP inhibitory promiscuity	-	0.6978	69.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6617	66.17%
Eye corrosion	-	0.9870	98.70%
Eye irritation	-	0.8369	83.69%
Skin irritation	-	0.8137	81.37%
Skin corrosion	-	0.9672	96.72%
Ames mutagenesis	-	0.6737	67.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.6440	64.40%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	+	0.6448	64.48%
skin sensitisation	-	0.6993	69.93%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6140	61.40%
Acute Oral Toxicity (c)	III	0.5609	56.09%
Estrogen receptor binding	+	0.9266	92.66%
Androgen receptor binding	+	0.7336	73.36%
Thyroid receptor binding	+	0.7009	70.09%
Glucocorticoid receptor binding	+	0.8283	82.83%
Aromatase binding	+	0.8345	83.45%
PPAR gamma	+	0.8389	83.89%
Honey bee toxicity	-	0.8907	89.07%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9831	98.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.89%	94.00%
CHEMBL1937	Q92769	Histone deacetylase 2	90.15%	94.75%
CHEMBL4040	P28482	MAP kinase ERK2	89.80%	83.82%
CHEMBL1951	P21397	Monoamine oxidase A	89.32%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	87.22%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.86%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.26%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.71%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.00%	86.33%
CHEMBL3524	P56524	Histone deacetylase 4	81.93%	92.97%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.70%	95.56%
CHEMBL2581	P07339	Cathepsin D	81.24%	98.95%

Plants that contains it

• Citrus trifoliata

Cross-Links

• PubChem: 53909371
• NPASS: NPC310839
• LOTUS: LTS0088858
• wikiData: Q105111129