Iriflophenone

Details

• Internal ID: 149b4720-79f3-4664-a7b0-04148dfe8754
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: (4-hydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone
• SMILES (Canonical): C1=CC(=CC=C1C(=O)C2=C(C=C(C=C2O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C(=O)C2=C(C=C(C=C2O)O)O)O
• InChI: InChI=1S/C13H10O5/c14-8-3-1-7(2-4-8)13(18)12-10(16)5-9(15)6-11(12)17/h1-6,14-17H
• InChI Key: AOJWDTJDEGSHOA-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₀O₅
• Molecular Weight: 246.21 g/mol
• Exact Mass: 246.05282342 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 1.74
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

• 52591-10-3
• (4-hydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone
• (4-hydroxyphenyl)(2,4,6-trihydroxyphenyl)methanone
• Benzophenone, 2,4,4',6-tetrahydroxy- (6CI); (4-Hydroxyphenyl)(2,4,6-trihydroxyphenyl)methanone; 2,4,6,4'-Tetrahydroxybenzophenone
• CHEMBL443689
• SCHEMBL9148205
• EX-A7110
• HY-N4010
• AKOS032962338
• AC-37074
• MS-23479
• CS-0024428
• FT-0777975
• F82130
• B0005-189678

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9782	97.82%
Caco-2	-	0.5467	54.67%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8542	85.42%
OATP2B1 inhibitior	-	0.6783	67.83%
OATP1B1 inhibitior	+	0.9070	90.70%
OATP1B3 inhibitior	+	0.8883	88.83%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8022	80.22%
P-glycoprotein inhibitior	-	0.9382	93.82%
P-glycoprotein substrate	-	0.9628	96.28%
CYP3A4 substrate	-	0.7305	73.05%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8167	81.67%
CYP3A4 inhibition	+	0.6079	60.79%
CYP2C9 inhibition	+	0.8090	80.90%
CYP2C19 inhibition	+	0.8557	85.57%
CYP2D6 inhibition	-	0.9158	91.58%
CYP1A2 inhibition	+	0.8881	88.81%
CYP2C8 inhibition	+	0.6926	69.26%
CYP inhibitory promiscuity	+	0.7115	71.15%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7345	73.45%
Carcinogenicity (trinary)	Non-required	0.7429	74.29%
Eye corrosion	-	0.9761	97.61%
Eye irritation	+	0.9827	98.27%
Skin irritation	+	0.7562	75.62%
Skin corrosion	-	0.9415	94.15%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.9446	94.46%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	+	0.7589	75.89%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.5979	59.79%
Acute Oral Toxicity (c)	III	0.8492	84.92%
Estrogen receptor binding	+	0.8864	88.64%
Androgen receptor binding	+	0.8794	87.94%
Thyroid receptor binding	+	0.8068	80.68%
Glucocorticoid receptor binding	+	0.9410	94.10%
Aromatase binding	+	0.7937	79.37%
PPAR gamma	+	0.8666	86.66%
Honey bee toxicity	-	0.9700	97.00%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9755	97.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3194	P02766	Transthyretin	94.92%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.44%	91.11%
CHEMBL4208	P20618	Proteasome component C5	89.97%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.19%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.88%	99.17%
CHEMBL2535	P11166	Glucose transporter	81.41%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.14%	95.56%

Plants that contains it

• Anemarrhena asphodeloides
• Aquilaria sinensis
• Iris domestica
• Iris florentina
• Iris pallida subsp. cengialti
• Iris potaninii

Cross-Links

• PubChem: 11311158
• NPASS: NPC32032
• LOTUS: LTS0267493
• wikiData: Q104391601