Cephalanone F

Details

• Internal ID: d3648dfe-2ddd-4831-a031-73fbad9f402a
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: 2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxybenzoic acid
• SMILES (Canonical): CC1=CC(=C(C(=C1)O)C(=O)C2=C(C=CC=C2O)C(=O)O)O
• SMILES (Isomeric): CC1=CC(=C(C(=C1)O)C(=O)C2=C(C=CC=C2O)C(=O)O)O
• InChI: InChI=1S/C15H12O6/c1-7-5-10(17)13(11(18)6-7)14(19)12-8(15(20)21)3-2-4-9(12)16/h2-6,16-18H,1H3,(H,20,21)
• InChI Key: KNXAGUANLPVZSV-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₆
• Molecular Weight: 288.25 g/mol
• Exact Mass: 288.06338810 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.04
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

• cephalone F
• 2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxybenzoic acid
• CHEBI:152051
• RefChem:124380
• MLS005941352
• SMR004614067

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9530	95.30%
Caco-2	+	0.7223	72.23%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.9000	90.00%
Subcellular localzation	Mitochondria	0.8962	89.62%
OATP2B1 inhibitior	-	0.6881	68.81%
OATP1B1 inhibitior	+	0.9582	95.82%
OATP1B3 inhibitior	+	0.8511	85.11%
MATE1 inhibitior	-	0.6400	64.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7245	72.45%
P-glycoprotein inhibitior	-	0.9295	92.95%
P-glycoprotein substrate	-	0.9478	94.78%
CYP3A4 substrate	-	0.7215	72.15%
CYP2C9 substrate	+	0.5085	50.85%
CYP2D6 substrate	-	0.9033	90.33%
CYP3A4 inhibition	-	0.7909	79.09%
CYP2C9 inhibition	+	0.7780	77.80%
CYP2C19 inhibition	-	0.8666	86.66%
CYP2D6 inhibition	-	0.9203	92.03%
CYP1A2 inhibition	-	0.8441	84.41%
CYP2C8 inhibition	-	0.7631	76.31%
CYP inhibitory promiscuity	-	0.7871	78.71%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7256	72.56%
Carcinogenicity (trinary)	Non-required	0.7880	78.80%
Eye corrosion	-	0.9902	99.02%
Eye irritation	+	0.9066	90.66%
Skin irritation	+	0.5192	51.92%
Skin corrosion	-	0.6914	69.14%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7666	76.66%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.9250	92.50%
skin sensitisation	-	0.7676	76.76%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.5105	51.05%
Acute Oral Toxicity (c)	III	0.5326	53.26%
Estrogen receptor binding	+	0.6239	62.39%
Androgen receptor binding	+	0.7254	72.54%
Thyroid receptor binding	-	0.5901	59.01%
Glucocorticoid receptor binding	+	0.8477	84.77%
Aromatase binding	-	0.5144	51.44%
PPAR gamma	+	0.7340	73.40%
Honey bee toxicity	-	0.9772	97.72%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	+	0.9909	99.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.92%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.45%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.38%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	88.88%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.08%	93.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.86%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.63%	86.33%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	85.51%	81.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.69%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.68%	99.23%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	82.35%	87.67%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.40%	93.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.01%	91.11%

Plants that contains it

• Alstonia scholaris

Cross-Links

• PubChem: 74015882
• NPASS: NPC298729
• LOTUS: LTS0025887
• wikiData: Q75059551