Emoroidone

Details

• Internal ID: 7cea090c-e558-472b-bbb9-e126e909ff93
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 5-O-methylated flavonoids
• IUPAC Name: 7-hydroxy-8-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-methoxy-2-phenylchromen-4-one
• InChI: InChI=1S/C21H20O5/c1-21(2,24)10-9-14-15(22)11-18(25-3)19-16(23)12-17(26-20(14)19)13-7-5-4-6-8-13/h4-12,22,24H,1-3H3/b10-9+
• InChI Key: YULGQUQZFCSWBA-MDZDMXLPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₀O₅
• Molecular Weight: 352.40 g/mol
• Exact Mass: 352.13107373 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.96
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• (E)-7-Hydroxy-8-(3-hydroxy-3-methyl-1-butenyl)-5-methoxy-2-phenyl-4H-1-benzopyran-4-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9894	98.94%
Caco-2	+	0.6060	60.60%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8510	85.10%
OATP2B1 inhibitior	-	0.7167	71.67%
OATP1B1 inhibitior	+	0.8965	89.65%
OATP1B3 inhibitior	+	0.9626	96.26%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8608	86.08%
P-glycoprotein inhibitior	+	0.8264	82.64%
P-glycoprotein substrate	-	0.8479	84.79%
CYP3A4 substrate	+	0.5646	56.46%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8084	80.84%
CYP3A4 inhibition	+	0.5519	55.19%
CYP2C9 inhibition	+	0.7248	72.48%
CYP2C19 inhibition	+	0.9057	90.57%
CYP2D6 inhibition	-	0.7866	78.66%
CYP1A2 inhibition	+	0.6993	69.93%
CYP2C8 inhibition	+	0.7054	70.54%
CYP inhibitory promiscuity	+	0.8164	81.64%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9513	95.13%
Carcinogenicity (trinary)	Non-required	0.4586	45.86%
Eye corrosion	-	0.9886	98.86%
Eye irritation	+	0.6976	69.76%
Skin irritation	-	0.7946	79.46%
Skin corrosion	-	0.9683	96.83%
Ames mutagenesis	-	0.5164	51.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.4439	44.39%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.9165	91.65%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.5986	59.86%
Acute Oral Toxicity (c)	III	0.5784	57.84%
Estrogen receptor binding	+	0.9534	95.34%
Androgen receptor binding	+	0.8877	88.77%
Thyroid receptor binding	+	0.7605	76.05%
Glucocorticoid receptor binding	+	0.8927	89.27%
Aromatase binding	+	0.8769	87.69%
PPAR gamma	+	0.8763	87.63%
Honey bee toxicity	-	0.7445	74.45%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9787	97.87%

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	98.72%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.98%	95.56%
CHEMBL2581	P07339	Cathepsin D	97.45%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.66%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.84%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.60%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.78%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	87.79%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.75%	96.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.74%	93.99%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.15%	97.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.72%	95.50%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	83.26%	80.78%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.92%	99.17%
CHEMBL3194	P02766	Transthyretin	82.62%	90.71%

Plants that contains it

• Tephrosia emeroides

Cross-Links

• PubChem: 163184491
• LOTUS: LTS0067346
• wikiData: Q105363365