Cudraphenone A

Details

• Internal ID: f5b9cdd8-5500-4ab4-b7f7-3bd5c062f047
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: (7-hydroxy-2,2-dimethylchromen-6-yl)-[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]methanone
• SMILES (Canonical): CC(=CCC1=C(C=CC=C1O)C(=O)C2=C(C=C3C(=C2)C=CC(O3)(C)C)O)C
• SMILES (Isomeric): CC(=CCC1=C(C=CC=C1O)C(=O)C2=C(C=C3C(=C2)C=CC(O3)(C)C)O)C
• InChI: InChI=1S/C23H24O4/c1-14(2)8-9-16-17(6-5-7-19(16)24)22(26)18-12-15-10-11-23(3,4)27-21(15)13-20(18)25/h5-8,10-13,24-25H,9H2,1-4H3
• InChI Key: KOJDUQIWHNYJEM-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₄O₄
• Molecular Weight: 364.40 g/mol
• Exact Mass: 364.16745924 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 5.02
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• CHEMBL517213
• 327041-69-0

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9950	99.50%
Caco-2	+	0.7516	75.16%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7775	77.75%
OATP2B1 inhibitior	-	0.7166	71.66%
OATP1B1 inhibitior	+	0.8964	89.64%
OATP1B3 inhibitior	+	0.9485	94.85%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9287	92.87%
P-glycoprotein inhibitior	+	0.6954	69.54%
P-glycoprotein substrate	-	0.5789	57.89%
CYP3A4 substrate	+	0.5552	55.52%
CYP2C9 substrate	-	0.8010	80.10%
CYP2D6 substrate	-	0.7847	78.47%
CYP3A4 inhibition	-	0.8484	84.84%
CYP2C9 inhibition	+	0.8605	86.05%
CYP2C19 inhibition	+	0.8973	89.73%
CYP2D6 inhibition	-	0.8152	81.52%
CYP1A2 inhibition	+	0.8045	80.45%
CYP2C8 inhibition	+	0.6106	61.06%
CYP inhibitory promiscuity	+	0.8311	83.11%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9613	96.13%
Carcinogenicity (trinary)	Non-required	0.6890	68.90%
Eye corrosion	-	0.9916	99.16%
Eye irritation	+	0.5581	55.81%
Skin irritation	-	0.7118	71.18%
Skin corrosion	-	0.9361	93.61%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.6391	63.91%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.4750	47.50%
Acute Oral Toxicity (c)	III	0.7110	71.10%
Estrogen receptor binding	+	0.9360	93.60%
Androgen receptor binding	+	0.5868	58.68%
Thyroid receptor binding	+	0.7039	70.39%
Glucocorticoid receptor binding	+	0.8674	86.74%
Aromatase binding	+	0.6844	68.44%
PPAR gamma	+	0.9210	92.10%
Honey bee toxicity	-	0.9141	91.41%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9945	99.45%

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	98.01%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.59%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.58%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	93.40%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.24%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.54%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	90.23%	90.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.26%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.25%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.44%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.14%	89.00%
CHEMBL2535	P11166	Glucose transporter	82.16%	98.75%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.28%	91.07%

Plants that contains it

• Maclura cochinchinensis

Cross-Links

• PubChem: 11793144
• NPASS: NPC10027
• LOTUS: LTS0240387
• wikiData: Q105143838