Cephalanone C

Details

• Internal ID: c30a92e9-df30-48b4-b47f-e472e478ec5e
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: (2R)-4-[2-formyl-3-(2-hydroxy-6-methoxy-4-methylbenzoyl)phenoxy]-2-methylbut-3-enoic acid
• InChI: InChI=1S/C21H20O7/c1-12-9-16(23)19(18(10-12)27-3)20(24)14-5-4-6-17(15(14)11-22)28-8-7-13(2)21(25)26/h4-11,13,23H,1-3H3,(H,25,26)/t13-/m1/s1
• InChI Key: QLMLRTCODOKNMY-CYBMUJFWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₀O₇
• Molecular Weight: 384.40 g/mol
• Exact Mass: 384.12090297 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.37
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9833	98.33%
Caco-2	+	0.6305	63.05%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8788	87.88%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8510	85.10%
OATP1B3 inhibitior	-	0.2273	22.73%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8967	89.67%
P-glycoprotein inhibitior	+	0.6481	64.81%
P-glycoprotein substrate	-	0.7049	70.49%
CYP3A4 substrate	+	0.5627	56.27%
CYP2C9 substrate	-	0.6231	62.31%
CYP2D6 substrate	-	0.8778	87.78%
CYP3A4 inhibition	-	0.7904	79.04%
CYP2C9 inhibition	-	0.7357	73.57%
CYP2C19 inhibition	-	0.7923	79.23%
CYP2D6 inhibition	-	0.8744	87.44%
CYP1A2 inhibition	-	0.5375	53.75%
CYP2C8 inhibition	+	0.5118	51.18%
CYP inhibitory promiscuity	-	0.6379	63.79%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6660	66.60%
Carcinogenicity (trinary)	Non-required	0.5778	57.78%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.8675	86.75%
Skin irritation	-	0.8319	83.19%
Skin corrosion	-	0.9761	97.61%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5377	53.77%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.6325	63.25%
skin sensitisation	-	0.9426	94.26%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6059	60.59%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.6765	67.65%
Acute Oral Toxicity (c)	II	0.5943	59.43%
Estrogen receptor binding	+	0.8338	83.38%
Androgen receptor binding	+	0.6542	65.42%
Thyroid receptor binding	+	0.5243	52.43%
Glucocorticoid receptor binding	+	0.7008	70.08%
Aromatase binding	-	0.5085	50.85%
PPAR gamma	+	0.5868	58.68%
Honey bee toxicity	-	0.8462	84.62%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7055	70.55%
Fish aquatic toxicity	+	0.9963	99.63%

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	98.87%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.73%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.43%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	94.04%	95.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.69%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.32%	96.00%
CHEMBL2535	P11166	Glucose transporter	91.92%	98.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.74%	99.15%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	88.71%	98.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.50%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	85.36%	90.20%
CHEMBL3401	O75469	Pregnane X receptor	83.52%	94.73%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.45%	93.03%
CHEMBL340	P08684	Cytochrome P450 3A4	81.87%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588384
• LOTUS: LTS0210817
• wikiData: Q105223659