(2R)-9-methyl-2-prop-1-en-2-yl-2,3-dihydrofuro[3,2-c]chromen-4-one

Details

• Internal ID: 9705ba28-a1dd-485e-8b53-1450f9a99670
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Angular furanocoumarins
• IUPAC Name: (2R)-9-methyl-2-prop-1-en-2-yl-2,3-dihydrofuro[3,2-c]chromen-4-one
• InChI: InChI=1S/C15H14O3/c1-8(2)12-7-10-14(17-12)13-9(3)5-4-6-11(13)18-15(10)16/h4-6,12H,1,7H2,2-3H3/t12-/m1/s1
• InChI Key: VXCKZKCKFMIQKD-GFCCVEGCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₃
• Molecular Weight: 242.27 g/mol
• Exact Mass: 242.094294304 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.98
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8555	85.55%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7016	70.16%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9213	92.13%
OATP1B3 inhibitior	+	0.9454	94.54%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.5833	58.33%
P-glycoprotein inhibitior	-	0.8124	81.24%
P-glycoprotein substrate	-	0.7977	79.77%
CYP3A4 substrate	+	0.5289	52.89%
CYP2C9 substrate	-	0.6330	63.30%
CYP2D6 substrate	-	0.8227	82.27%
CYP3A4 inhibition	+	0.6936	69.36%
CYP2C9 inhibition	-	0.5337	53.37%
CYP2C19 inhibition	+	0.7937	79.37%
CYP2D6 inhibition	-	0.8006	80.06%
CYP1A2 inhibition	+	0.8359	83.59%
CYP2C8 inhibition	-	0.8876	88.76%
CYP inhibitory promiscuity	+	0.7537	75.37%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5621	56.21%
Eye corrosion	-	0.9721	97.21%
Eye irritation	+	0.6044	60.44%
Skin irritation	-	0.6245	62.45%
Skin corrosion	-	0.9487	94.87%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4573	45.73%
Micronuclear	+	0.5959	59.59%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	+	0.5429	54.29%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.4877	48.77%
Acute Oral Toxicity (c)	III	0.4010	40.10%
Estrogen receptor binding	+	0.5606	56.06%
Androgen receptor binding	+	0.5399	53.99%
Thyroid receptor binding	-	0.5861	58.61%
Glucocorticoid receptor binding	+	0.5602	56.02%
Aromatase binding	+	0.5783	57.83%
PPAR gamma	+	0.6466	64.66%
Honey bee toxicity	-	0.8444	84.44%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9927	99.27%

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	95.29%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.04%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.75%	98.95%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	91.45%	93.65%
CHEMBL3401	O75469	Pregnane X receptor	90.56%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.38%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.14%	99.23%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	85.13%	96.39%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.38%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.31%	97.09%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.17%	90.93%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.06%	94.00%

Plants that contains it

• Ekebergia pterophylla

Cross-Links

• PubChem: 162882794
• LOTUS: LTS0128957
• wikiData: Q105298422