7-[[(2R,3R)-3-[(E)-4-hydroxy-4-methylpent-2-enyl]-3-methyloxiran-2-yl]methoxy]-6,8-dimethoxychromen-2-one

Details

• Internal ID: 04776dea-632d-4f4c-baf3-ef43c7d4a580
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 7-[[(2R,3R)-3-[(E)-4-hydroxy-4-methylpent-2-enyl]-3-methyloxiran-2-yl]methoxy]-6,8-dimethoxychromen-2-one
• InChI: InChI=1S/C21H26O7/c1-20(2,23)9-6-10-21(3)15(28-21)12-26-18-14(24-4)11-13-7-8-16(22)27-17(13)19(18)25-5/h6-9,11,15,23H,10,12H2,1-5H3/b9-6+/t15-,21-/m1/s1
• InChI Key: CGXAJBTWWMSBAI-VBNMGWCBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₇
• Molecular Weight: 390.40 g/mol
• Exact Mass: 390.16785316 g/mol
• Topological Polar Surface Area (TPSA): 86.80 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 3.06
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9490	94.90%
Caco-2	+	0.4918	49.18%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7847	78.47%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9111	91.11%
OATP1B3 inhibitior	+	0.8784	87.84%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8929	89.29%
P-glycoprotein inhibitior	+	0.6671	66.71%
P-glycoprotein substrate	-	0.6786	67.86%
CYP3A4 substrate	+	0.5983	59.83%
CYP2C9 substrate	-	0.6280	62.80%
CYP2D6 substrate	-	0.8269	82.69%
CYP3A4 inhibition	-	0.6485	64.85%
CYP2C9 inhibition	-	0.7561	75.61%
CYP2C19 inhibition	-	0.5756	57.56%
CYP2D6 inhibition	-	0.8689	86.89%
CYP1A2 inhibition	-	0.5906	59.06%
CYP2C8 inhibition	+	0.6594	65.94%
CYP inhibitory promiscuity	-	0.7860	78.60%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6361	63.61%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9212	92.12%
Skin irritation	-	0.7934	79.34%
Skin corrosion	-	0.9608	96.08%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6795	67.95%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.7913	79.13%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7026	70.26%
Acute Oral Toxicity (c)	I	0.3963	39.63%
Estrogen receptor binding	+	0.9140	91.40%
Androgen receptor binding	+	0.6790	67.90%
Thyroid receptor binding	+	0.7432	74.32%
Glucocorticoid receptor binding	+	0.8195	81.95%
Aromatase binding	+	0.6187	61.87%
PPAR gamma	+	0.8083	80.83%
Honey bee toxicity	-	0.8786	87.86%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9957	99.57%

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	98.78%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	94.41%	94.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.08%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.11%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.04%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	91.52%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.52%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.74%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.04%	96.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.56%	92.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.30%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.73%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.86%	99.23%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.68%	91.07%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	83.82%	85.49%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.61%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.37%	96.95%
CHEMBL4208	P20618	Proteasome component C5	83.06%	90.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.51%	92.94%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.00%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.81%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.57%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.53%	97.09%
CHEMBL2535	P11166	Glucose transporter	81.40%	98.75%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.39%	95.83%
CHEMBL2581	P07339	Cathepsin D	80.81%	98.95%

Plants that contains it

• Ailanthus altissima

Cross-Links

• PubChem: 163187598
• LOTUS: LTS0178416
• wikiData: Q104958370