Foacriiakpytrh-uxhiceinsa-

Details

• Internal ID: f01137ef-a646-4154-acc8-ee49094e3046
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens
• IUPAC Name: [(2S,3R)-2-(2-acetyloxypropan-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-3-yl] 3-methylbut-2-enoate
• InChI: InChI=1S/C21H22O7/c1-11(2)8-18(24)27-19-14-9-13-6-7-17(23)25-15(13)10-16(14)26-20(19)21(4,5)28-12(3)22/h6-10,19-20H,1-5H3/t19-,20+/m1/s1
• InChI Key: FOACRIIAKPYTRH-UXHICEINSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₂O₇
• Molecular Weight: 386.40 g/mol
• Exact Mass: 386.13655304 g/mol
• Topological Polar Surface Area (TPSA): 88.10 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.45
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• InChI=1/C21H22O7/c1-11(2)8-18(24)27-19-14-9-13-6-7-17(23)25-15(13)10-16(14)26-20(19)21(4,5)28-12(3)22/h6-10,19-20H,1-5H3/t19-,20+/m1/s1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9910	99.10%
Caco-2	+	0.5976	59.76%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7681	76.81%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9079	90.79%
OATP1B3 inhibitior	+	0.9159	91.59%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8783	87.83%
P-glycoprotein inhibitior	+	0.8376	83.76%
P-glycoprotein substrate	-	0.5991	59.91%
CYP3A4 substrate	+	0.5913	59.13%
CYP2C9 substrate	-	0.8155	81.55%
CYP2D6 substrate	-	0.8869	88.69%
CYP3A4 inhibition	+	0.7792	77.92%
CYP2C9 inhibition	-	0.5085	50.85%
CYP2C19 inhibition	+	0.8290	82.90%
CYP2D6 inhibition	-	0.8490	84.90%
CYP1A2 inhibition	+	0.5707	57.07%
CYP2C8 inhibition	+	0.4747	47.47%
CYP inhibitory promiscuity	+	0.8479	84.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Danger	0.5395	53.95%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.8601	86.01%
Skin irritation	-	0.7549	75.49%
Skin corrosion	-	0.9497	94.97%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7874	78.74%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	-	0.7217	72.17%
skin sensitisation	-	0.6491	64.91%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.7797	77.97%
Acute Oral Toxicity (c)	III	0.6466	64.66%
Estrogen receptor binding	+	0.8043	80.43%
Androgen receptor binding	+	0.6879	68.79%
Thyroid receptor binding	+	0.5725	57.25%
Glucocorticoid receptor binding	+	0.7652	76.52%
Aromatase binding	+	0.5898	58.98%
PPAR gamma	-	0.4927	49.27%
Honey bee toxicity	-	0.6907	69.07%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9965	99.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.07%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.21%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	89.77%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.54%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.27%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.25%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.85%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.19%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.69%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.06%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.91%	96.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.76%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.15%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21577232
• LOTUS: LTS0147883
• wikiData: Q104998635