7-methoxy-8-[(2S,4S,5S)-2-(7-methoxy-2-oxochromen-8-yl)-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]chromen-2-one

Details

• Internal ID: df1bf51a-5d22-4dac-afe3-492f0312ccd2
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 7-methoxy-8-[(2S,4S,5S)-2-(7-methoxy-2-oxochromen-8-yl)-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]chromen-2-one
• InChI: InChI=1S/C26H22O8/c1-13(2)22-25(20-16(29-3)9-5-14-7-11-18(27)31-23(14)20)34-26(33-22)21-17(30-4)10-6-15-8-12-19(28)32-24(15)21/h5-12,22,25-26H,1H2,2-4H3/t22-,25-,26-/m0/s1
• InChI Key: KEVIHFNIFQIBIW-HRNNMHKYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₂O₈
• Molecular Weight: 462.40 g/mol
• Exact Mass: 462.13146766 g/mol
• Topological Polar Surface Area (TPSA): 89.50 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 4.65
• H-Bond Acceptor: 8
• 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	+	0.9900	99.00%
Caco-2	-	0.5140	51.40%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7255	72.55%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9167	91.67%
OATP1B3 inhibitior	+	0.9106	91.06%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8889	88.89%
P-glycoprotein inhibitior	+	0.9060	90.60%
P-glycoprotein substrate	-	0.8046	80.46%
CYP3A4 substrate	-	0.5255	52.55%
CYP2C9 substrate	-	0.6755	67.55%
CYP2D6 substrate	-	0.8540	85.40%
CYP3A4 inhibition	+	0.8728	87.28%
CYP2C9 inhibition	-	0.6173	61.73%
CYP2C19 inhibition	+	0.8602	86.02%
CYP2D6 inhibition	-	0.9299	92.99%
CYP1A2 inhibition	+	0.6242	62.42%
CYP2C8 inhibition	-	0.5869	58.69%
CYP inhibitory promiscuity	+	0.8868	88.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Danger	0.5403	54.03%
Eye corrosion	-	0.9829	98.29%
Eye irritation	-	0.7920	79.20%
Skin irritation	-	0.7724	77.24%
Skin corrosion	-	0.9628	96.28%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8451	84.51%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.5678	56.78%
skin sensitisation	-	0.7265	72.65%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.5747	57.47%
Acute Oral Toxicity (c)	II	0.4895	48.95%
Estrogen receptor binding	+	0.7926	79.26%
Androgen receptor binding	+	0.8407	84.07%
Thyroid receptor binding	+	0.6716	67.16%
Glucocorticoid receptor binding	+	0.8560	85.60%
Aromatase binding	-	0.5363	53.63%
PPAR gamma	+	0.7637	76.37%
Honey bee toxicity	-	0.8391	83.91%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5849	58.49%
Fish aquatic toxicity	+	0.9961	99.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.60%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.38%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.68%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.80%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.52%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.31%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	85.20%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	82.57%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.19%	96.09%

Plants that contains it

• Clausena excavata

Cross-Links

• PubChem: 162919851
• LOTUS: LTS0272553
• wikiData: Q105140207