Conferol B

Details

• Internal ID: 21e3941a-efed-42a8-9dec-232ae9cf1732
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 2-O-methylated isoflavonoids
• IUPAC Name: (3R,4S)-3-(2-methoxyphenyl)-7-methyl-3,4-dihydro-2H-chromen-4-ol
• InChI: InChI=1S/C17H18O3/c1-11-7-8-13-16(9-11)20-10-14(17(13)18)12-5-3-4-6-15(12)19-2/h3-9,14,17-18H,10H2,1-2H3/t14-,17+/m0/s1
• InChI Key: VQOQOBSDPFOCSL-WMLDXEAASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₃
• Molecular Weight: 270.32 g/mol
• Exact Mass: 270.125594432 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.21
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• (3R,4S)-3-(2-methoxyphenyl)-7-methyl-3,4-dihydro-2H-chromen-4-ol
• CHEBI:65654
• Q27134129

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9931	99.31%
Caco-2	+	0.9330	93.30%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8483	84.83%
OATP2B1 inhibitior	-	0.8635	86.35%
OATP1B1 inhibitior	+	0.9435	94.35%
OATP1B3 inhibitior	+	0.9827	98.27%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.5617	56.17%
P-glycoprotein inhibitior	-	0.6371	63.71%
P-glycoprotein substrate	-	0.8359	83.59%
CYP3A4 substrate	+	0.5492	54.92%
CYP2C9 substrate	-	0.6075	60.75%
CYP2D6 substrate	+	0.4759	47.59%
CYP3A4 inhibition	-	0.8409	84.09%
CYP2C9 inhibition	+	0.5760	57.60%
CYP2C19 inhibition	+	0.9218	92.18%
CYP2D6 inhibition	-	0.8686	86.86%
CYP1A2 inhibition	+	0.8648	86.48%
CYP2C8 inhibition	+	0.5882	58.82%
CYP inhibitory promiscuity	+	0.6299	62.99%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9213	92.13%
Carcinogenicity (trinary)	Non-required	0.6080	60.80%
Eye corrosion	-	0.9769	97.69%
Eye irritation	-	0.4929	49.29%
Skin irritation	-	0.7462	74.62%
Skin corrosion	-	0.9748	97.48%
Ames mutagenesis	+	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7067	70.67%
Micronuclear	+	0.7459	74.59%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.9158	91.58%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.6535	65.35%
Acute Oral Toxicity (c)	III	0.6540	65.40%
Estrogen receptor binding	+	0.6123	61.23%
Androgen receptor binding	+	0.5267	52.67%
Thyroid receptor binding	+	0.6604	66.04%
Glucocorticoid receptor binding	-	0.5309	53.09%
Aromatase binding	-	0.6794	67.94%
PPAR gamma	-	0.6821	68.21%
Honey bee toxicity	-	0.8820	88.20%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.8389	83.89%

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	95.63%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.14%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.09%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.26%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.23%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.90%	89.62%
CHEMBL2581	P07339	Cathepsin D	88.68%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	87.21%	83.82%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.88%	93.99%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.86%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.56%	95.89%
CHEMBL2535	P11166	Glucose transporter	82.84%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.78%	89.00%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	82.00%	100.00%
CHEMBL5028	O14672	ADAM10	80.98%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.46%	97.09%

Plants that contains it

• Caragana conferta
• Zingiber montanum

Cross-Links

• PubChem: 42604345
• LOTUS: LTS0256870
• wikiData: Q104969873