Cathafuran B

Details

• Internal ID: c0c12610-a77a-4db1-b11e-32d4fccbebb6
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 5-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]-4-(3-methylbut-2-enyl)benzene-1,3-diol
• SMILES (Canonical): CC(=CCC1=C(C=CC2=C1OC(=C2)C3=C(C(=CC(=C3)O)O)CC=C(C)C)O)C
• SMILES (Isomeric): CC(=CCC1=C(C=CC2=C1OC(=C2)C3=C(C(=CC(=C3)O)O)CC=C(C)C)O)C
• InChI: InChI=1S/C24H26O4/c1-14(2)5-8-18-20(12-17(25)13-22(18)27)23-11-16-7-10-21(26)19(24(16)28-23)9-6-15(3)4/h5-7,10-13,25-27H,8-9H2,1-4H3
• InChI Key: RIKHTPZRKHGXPO-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₆O₄
• Molecular Weight: 378.50 g/mol
• Exact Mass: 378.18310931 g/mol
• Topological Polar Surface Area (TPSA): 73.80 Ų
• XlogP: 6.80
• Atomic LogP (AlogP): 6.23
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

• CHEMBL561161

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9951	99.51%
Caco-2	+	0.5477	54.77%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.6664	66.64%
OATP2B1 inhibitior	+	0.5785	57.85%
OATP1B1 inhibitior	+	0.8849	88.49%
OATP1B3 inhibitior	+	0.9143	91.43%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7565	75.65%
P-glycoprotein inhibitior	+	0.6986	69.86%
P-glycoprotein substrate	-	0.8192	81.92%
CYP3A4 substrate	-	0.5292	52.92%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	+	0.3752	37.52%
CYP3A4 inhibition	-	0.6202	62.02%
CYP2C9 inhibition	+	0.9122	91.22%
CYP2C19 inhibition	+	0.8900	89.00%
CYP2D6 inhibition	-	0.7727	77.27%
CYP1A2 inhibition	+	0.9229	92.29%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	+	0.9824	98.24%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4890	48.90%
Eye corrosion	-	0.9900	99.00%
Eye irritation	+	0.6050	60.50%
Skin irritation	-	0.7583	75.83%
Skin corrosion	-	0.9172	91.72%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8216	82.16%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.7043	70.43%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.6392	63.92%
Acute Oral Toxicity (c)	III	0.5906	59.06%
Estrogen receptor binding	+	0.9443	94.43%
Androgen receptor binding	+	0.8786	87.86%
Thyroid receptor binding	+	0.7165	71.65%
Glucocorticoid receptor binding	+	0.7896	78.96%
Aromatase binding	+	0.7645	76.45%
PPAR gamma	+	0.9125	91.25%
Honey bee toxicity	-	0.9027	90.27%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9972	99.72%

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%
CHEMBL3401	O75469	Pregnane X receptor	93.48%	94.73%
CHEMBL2581	P07339	Cathepsin D	92.07%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.72%	96.95%
CHEMBL1951	P21397	Monoamine oxidase A	91.62%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.71%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.92%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.74%	99.17%
CHEMBL4208	P20618	Proteasome component C5	85.25%	90.00%
CHEMBL3038469	P24941	CDK2/Cyclin A	84.87%	91.38%
CHEMBL3194	P02766	Transthyretin	82.15%	90.71%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.27%	90.24%

Plants that contains it

• Morus cathayana

Cross-Links

• PubChem: 44139000
• NPASS: NPC235333
• LOTUS: LTS0156926
• wikiData: Q105236919