Beilschmieflavonoid A

Details

• Internal ID: 394945ea-115a-46e7-8197-8fbcf6b430d7
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
• IUPAC Name: (2S,4R)-5,6,7-trimethoxy-2-phenyl-4-[[(2S,4R)-5,6,7-trimethoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl]oxy]-3,4-dihydro-2H-chromene
• InChI: InChI=1S/C36H38O9/c1-37-29-19-27-31(35(41-5)33(29)39-3)25(17-23(43-27)21-13-9-7-10-14-21)45-26-18-24(22-15-11-8-12-16-22)44-28-20-30(38-2)34(40-4)36(42-6)32(26)28/h7-16,19-20,23-26H,17-18H2,1-6H3/t23-,24-,25+,26+/m0/s1
• InChI Key: ATLLKSBDVDILGN-QEGGNFSNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₈O₉
• Molecular Weight: 614.70 g/mol
• Exact Mass: 614.25158279 g/mol
• Topological Polar Surface Area (TPSA): 83.10 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 7.58
• H-Bond Acceptor: 9
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

• CHEMBL1075888

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9847	98.47%
Caco-2	+	0.5103	51.03%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7135	71.35%
OATP2B1 inhibitior	-	0.8628	86.28%
OATP1B1 inhibitior	+	0.9359	93.59%
OATP1B3 inhibitior	+	0.9874	98.74%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9948	99.48%
P-glycoprotein inhibitior	+	0.9562	95.62%
P-glycoprotein substrate	-	0.8561	85.61%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8209	82.09%
CYP2D6 substrate	+	0.5823	58.23%
CYP3A4 inhibition	-	0.6588	65.88%
CYP2C9 inhibition	-	0.9172	91.72%
CYP2C19 inhibition	+	0.5993	59.93%
CYP2D6 inhibition	-	0.8734	87.34%
CYP1A2 inhibition	+	0.6656	66.56%
CYP2C8 inhibition	+	0.6545	65.45%
CYP inhibitory promiscuity	+	0.6956	69.56%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5730	57.30%
Eye corrosion	-	0.9823	98.23%
Eye irritation	-	0.8985	89.85%
Skin irritation	-	0.7984	79.84%
Skin corrosion	-	0.9756	97.56%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9481	94.81%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	-	0.5468	54.68%
skin sensitisation	-	0.8847	88.47%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.7127	71.27%
Acute Oral Toxicity (c)	III	0.5392	53.92%
Estrogen receptor binding	+	0.7991	79.91%
Androgen receptor binding	+	0.7380	73.80%
Thyroid receptor binding	+	0.7141	71.41%
Glucocorticoid receptor binding	+	0.8441	84.41%
Aromatase binding	-	0.5597	55.97%
PPAR gamma	+	0.6798	67.98%
Honey bee toxicity	-	0.8686	86.86%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.7100	71.00%
Fish aquatic toxicity	+	0.8422	84.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.39%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.61%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.50%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.70%	91.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.97%	97.14%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	86.67%	94.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.99%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.18%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.93%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.38%	85.14%
CHEMBL2535	P11166	Glucose transporter	80.13%	98.75%

Plants that contains it

• Beilschmiedia zenkeri

Cross-Links

• PubChem: 44614521
• LOTUS: LTS0013517
• wikiData: Q104918516