Baishouwubenzophenone

Details

• Internal ID: 455a91ef-2e1f-4d7a-9616-337163d58798
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: 1-[3-(3,6-dihydroxy-2-methylbenzoyl)-2,4-dihydroxyphenyl]ethanone
• InChI: InChI=1S/C16H14O6/c1-7-10(18)5-6-11(19)13(7)16(22)14-12(20)4-3-9(8(2)17)15(14)21/h3-6,18-21H,1-2H3
• InChI Key: VWHLSTXEUJVCHE-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₆
• Molecular Weight: 302.28 g/mol
• Exact Mass: 302.07903816 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.25
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

• 115834-34-9
• DTXSID60151204
• Ethanone, 1-(3-(3,6-dihydroxy-2-methylbenzoyl)-2,4-dihydroxyphenyl)-
• RefChem:116350
• DTXCID2073695
• 1-[3-(3,6-dihydroxy-2-methylbenzoyl)-2,4-dihydroxyphenyl]ethanone
• orb2299350
• SCHEMBL29545089
• FS-8537
• 1-(3-(3,6-Dihydroxy-2-methylbenzoyl)-2,4-dihydroxyphenyl)ethan-1-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9671	96.71%
Caco-2	+	0.7240	72.40%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8964	89.64%
OATP2B1 inhibitior	-	0.5526	55.26%
OATP1B1 inhibitior	+	0.9121	91.21%
OATP1B3 inhibitior	+	0.8712	87.12%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6778	67.78%
P-glycoprotein inhibitior	-	0.9292	92.92%
P-glycoprotein substrate	-	0.9170	91.70%
CYP3A4 substrate	-	0.6286	62.86%
CYP2C9 substrate	-	0.7996	79.96%
CYP2D6 substrate	-	0.8382	83.82%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	+	0.8292	82.92%
CYP2C19 inhibition	+	0.5692	56.92%
CYP2D6 inhibition	-	0.7577	75.77%
CYP1A2 inhibition	+	0.7970	79.70%
CYP2C8 inhibition	-	0.8262	82.62%
CYP inhibitory promiscuity	-	0.5087	50.87%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7230	72.30%
Carcinogenicity (trinary)	Non-required	0.7877	78.77%
Eye corrosion	-	0.9719	97.19%
Eye irritation	+	0.8289	82.89%
Skin irritation	-	0.5917	59.17%
Skin corrosion	-	0.6653	66.53%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6383	63.83%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.6655	66.55%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.6134	61.34%
Acute Oral Toxicity (c)	III	0.8374	83.74%
Estrogen receptor binding	+	0.8836	88.36%
Androgen receptor binding	-	0.4937	49.37%
Thyroid receptor binding	-	0.5828	58.28%
Glucocorticoid receptor binding	+	0.8390	83.90%
Aromatase binding	-	0.5216	52.16%
PPAR gamma	+	0.5878	58.78%
Honey bee toxicity	-	0.9588	95.88%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.9875	98.75%

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	93.57%	91.11%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.26%	93.65%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.55%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.99%	95.56%

Plants that contains it

• Cynanchum auriculatum

Cross-Links

• PubChem: 3082748
• NPASS: NPC31749