(E)-2,3-bis(7-methoxy-2-oxochromen-8-yl)prop-2-enal

Details

• Internal ID: aefc880f-399a-45b1-b6a5-f57037d42ecb
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: (E)-2,3-bis(7-methoxy-2-oxochromen-8-yl)prop-2-enal
• SMILES (Canonical): COC1=C(C2=C(C=C1)C=CC(=O)O2)C=C(C=O)C3=C(C=CC4=C3OC(=O)C=C4)OC
• SMILES (Isomeric): COC1=C(C2=C(C=C1)C=CC(=O)O2)/C=C(/C=O)\C3=C(C=CC4=C3OC(=O)C=C4)OC
• InChI: InChI=1S/C23H16O7/c1-27-17-7-3-13-5-9-19(25)29-22(13)16(17)11-15(12-24)21-18(28-2)8-4-14-6-10-20(26)30-23(14)21/h3-12H,1-2H3/b15-11-
• InChI Key: SXMLKPWAEMEUQE-PTNGSMBKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₁₆O₇
• Molecular Weight: 404.40 g/mol
• Exact Mass: 404.08960285 g/mol
• Topological Polar Surface Area (TPSA): 88.10 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.66
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9895	98.95%
Caco-2	+	0.5203	52.03%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7159	71.59%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9149	91.49%
OATP1B3 inhibitior	+	0.9831	98.31%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.8699	86.99%
P-glycoprotein inhibitior	+	0.9235	92.35%
P-glycoprotein substrate	-	0.8546	85.46%
CYP3A4 substrate	-	0.5583	55.83%
CYP2C9 substrate	-	0.8376	83.76%
CYP2D6 substrate	-	0.8330	83.30%
CYP3A4 inhibition	+	0.6025	60.25%
CYP2C9 inhibition	+	0.5380	53.80%
CYP2C19 inhibition	+	0.7589	75.89%
CYP2D6 inhibition	-	0.8711	87.11%
CYP1A2 inhibition	+	0.7733	77.33%
CYP2C8 inhibition	-	0.6461	64.61%
CYP inhibitory promiscuity	+	0.8405	84.05%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9613	96.13%
Carcinogenicity (trinary)	Danger	0.4730	47.30%
Eye corrosion	-	0.9786	97.86%
Eye irritation	-	0.7742	77.42%
Skin irritation	-	0.7206	72.06%
Skin corrosion	-	0.9737	97.37%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8799	87.99%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.7875	78.75%
skin sensitisation	-	0.8041	80.41%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.5888	58.88%
Acute Oral Toxicity (c)	II	0.5022	50.22%
Estrogen receptor binding	+	0.9186	91.86%
Androgen receptor binding	+	0.8965	89.65%
Thyroid receptor binding	-	0.4934	49.34%
Glucocorticoid receptor binding	+	0.8237	82.37%
Aromatase binding	-	0.6244	62.44%
PPAR gamma	+	0.6589	65.89%
Honey bee toxicity	-	0.8626	86.26%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9892	98.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.26%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.19%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	87.69%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.82%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.27%	94.45%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.44%	90.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.18%	86.33%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.50%	85.30%

Plants that contains it

• Cnidium monnieri

Cross-Links

• PubChem: 10597338
• LOTUS: LTS0041644
• wikiData: Q105263199