Cudraphenone B

Details

• Internal ID: 0a5f845a-aa6e-49b8-94c7-f54f8c9f2e73
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: [2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]methanone
• SMILES (Canonical): CC(=CCC1=CC(=C(C=C1O)O)C(=O)C2=C(C(=CC=C2)O)CC=C(C)C)C
• SMILES (Isomeric): CC(=CCC1=CC(=C(C=C1O)O)C(=O)C2=C(C(=CC=C2)O)CC=C(C)C)C
• InChI: InChI=1S/C23H26O4/c1-14(2)8-10-16-12-19(22(26)13-21(16)25)23(27)18-6-5-7-20(24)17(18)11-9-15(3)4/h5-9,12-13,24-26H,10-11H2,1-4H3
• InChI Key: SPKHVSDLQSVOCD-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₆O₄
• Molecular Weight: 366.40 g/mol
• Exact Mass: 366.18310931 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 6.60
• Atomic LogP (AlogP): 5.05
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

• CHEMBL457950
• 327041-70-3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9950	99.50%
Caco-2	+	0.7859	78.59%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7934	79.34%
OATP2B1 inhibitior	+	0.5734	57.34%
OATP1B1 inhibitior	+	0.9307	93.07%
OATP1B3 inhibitior	+	0.9138	91.38%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.7570	75.70%
P-glycoprotein inhibitior	+	0.5803	58.03%
P-glycoprotein substrate	-	0.7662	76.62%
CYP3A4 substrate	-	0.6044	60.44%
CYP2C9 substrate	-	0.8009	80.09%
CYP2D6 substrate	-	0.8050	80.50%
CYP3A4 inhibition	+	0.5746	57.46%
CYP2C9 inhibition	+	0.9246	92.46%
CYP2C19 inhibition	+	0.9412	94.12%
CYP2D6 inhibition	-	0.7114	71.14%
CYP1A2 inhibition	+	0.9313	93.13%
CYP2C8 inhibition	-	0.7520	75.20%
CYP inhibitory promiscuity	+	0.9233	92.33%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7872	78.72%
Carcinogenicity (trinary)	Non-required	0.7577	75.77%
Eye corrosion	-	0.9895	98.95%
Eye irritation	+	0.6578	65.78%
Skin irritation	-	0.7601	76.01%
Skin corrosion	-	0.9035	90.35%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	+	0.6235	62.35%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.6116	61.16%
Acute Oral Toxicity (c)	III	0.7107	71.07%
Estrogen receptor binding	+	0.9315	93.15%
Androgen receptor binding	+	0.5878	58.78%
Thyroid receptor binding	+	0.6286	62.86%
Glucocorticoid receptor binding	+	0.8671	86.71%
Aromatase binding	+	0.6657	66.57%
PPAR gamma	+	0.9465	94.65%
Honey bee toxicity	-	0.9493	94.93%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	97.74%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.78%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.88%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.07%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.96%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.08%	95.50%
CHEMBL2535	P11166	Glucose transporter	87.22%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.19%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	87.17%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.43%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.66%	96.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.50%	94.80%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.49%	99.17%

Plants that contains it

• Maclura cochinchinensis

Cross-Links

• PubChem: 11793280
• NPASS: NPC282780
• LOTUS: LTS0003150
• wikiData: Q105257433