[8-(2-Acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 2-methylpropanoate

Details

• Internal ID: b322a2c2-ddb9-4791-8e1b-3654026fe774
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Angular furanocoumarins
• IUPAC Name: [8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 2-methylpropanoate
• SMILES (Canonical): CC(C)C(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C
• SMILES (Isomeric): CC(C)C(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C
• InChI: InChI=1S/C20H22O7/c1-10(2)19(23)26-17-15-13(24-18(17)20(4,5)27-11(3)21)8-6-12-7-9-14(22)25-16(12)15/h6-10,17-18H,1-5H3
• InChI Key: GUWOWSAGEMNEHI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₇
• Molecular Weight: 374.40 g/mol
• Exact Mass: 374.13655304 g/mol
• Topological Polar Surface Area (TPSA): 88.10 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.14
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9804	98.04%
Caco-2	+	0.6689	66.89%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7013	70.13%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9272	92.72%
OATP1B3 inhibitior	+	0.9587	95.87%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6844	68.44%
P-glycoprotein inhibitior	+	0.8151	81.51%
P-glycoprotein substrate	-	0.7759	77.59%
CYP3A4 substrate	+	0.5400	54.00%
CYP2C9 substrate	-	0.8149	81.49%
CYP2D6 substrate	-	0.8610	86.10%
CYP3A4 inhibition	-	0.5084	50.84%
CYP2C9 inhibition	-	0.7001	70.01%
CYP2C19 inhibition	+	0.5362	53.62%
CYP2D6 inhibition	-	0.9022	90.22%
CYP1A2 inhibition	+	0.5894	58.94%
CYP2C8 inhibition	-	0.7806	78.06%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.3673	36.73%
Eye corrosion	-	0.9856	98.56%
Eye irritation	-	0.9246	92.46%
Skin irritation	-	0.7987	79.87%
Skin corrosion	-	0.9494	94.94%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8092	80.92%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	-	0.5414	54.14%
skin sensitisation	-	0.7984	79.84%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.6821	68.21%
Acute Oral Toxicity (c)	III	0.6053	60.53%
Estrogen receptor binding	+	0.8522	85.22%
Androgen receptor binding	+	0.7189	71.89%
Thyroid receptor binding	-	0.5191	51.91%
Glucocorticoid receptor binding	+	0.7672	76.72%
Aromatase binding	+	0.6606	66.06%
PPAR gamma	+	0.6398	63.98%
Honey bee toxicity	-	0.7602	76.02%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9872	98.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.29%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.21%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.37%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.79%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.40%	91.11%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	87.56%	95.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.75%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	83.90%	94.73%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.00%	92.62%

Plants that contains it

• Cnidium monnieri

Cross-Links

• PubChem: 5318519
• NPASS: NPC16722