Mulberrofuran L

Details

• Internal ID: f86048b9-ddc3-4292-b76f-8765bc7e47e3
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 5-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-1-benzofuran-2-yl]benzene-1,3-diol
• InChI: InChI=1S/C24H26O4/c1-15(2)5-4-6-16(3)7-9-21-22(27)10-8-17-13-23(28-24(17)21)18-11-19(25)14-20(26)12-18/h5,7-8,10-14,25-27H,4,6,9H2,1-3H3/b16-7+
• InChI Key: CPDKCYSXZONWHC-FRKPEAEDSA-N
• Popularity: 6 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: 6.70
• Atomic LogP (AlogP): 6.45
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

• 5-(7-((2E)-3,7-dimethylocta-2,6-dienyl)-6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol
• 5-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-1-benzofuran-2-yl]benzene-1,3-diol
• RefChem:160004
• 95378-08-8
• CHEMBL459407
• SCHEMBL30135433

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9939	99.39%
Caco-2	-	0.5879	58.79%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.6664	66.64%
OATP2B1 inhibitior	+	0.5730	57.30%
OATP1B1 inhibitior	+	0.8889	88.89%
OATP1B3 inhibitior	+	0.8992	89.92%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9472	94.72%
P-glycoprotein inhibitior	+	0.6783	67.83%
P-glycoprotein substrate	-	0.8466	84.66%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	+	0.3752	37.52%
CYP3A4 inhibition	+	0.6923	69.23%
CYP2C9 inhibition	+	0.6070	60.70%
CYP2C19 inhibition	+	0.5530	55.30%
CYP2D6 inhibition	-	0.7995	79.95%
CYP1A2 inhibition	+	0.8436	84.36%
CYP2C8 inhibition	+	0.6000	60.00%
CYP inhibitory promiscuity	+	0.9336	93.36%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6183	61.83%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.5682	56.82%
Skin irritation	-	0.7715	77.15%
Skin corrosion	-	0.9204	92.04%
Ames mutagenesis	-	0.5770	57.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.8061	80.61%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.5292	52.92%
skin sensitisation	-	0.7516	75.16%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.7467	74.67%
Acute Oral Toxicity (c)	III	0.3279	32.79%
Estrogen receptor binding	+	0.9233	92.33%
Androgen receptor binding	+	0.8357	83.57%
Thyroid receptor binding	+	0.7417	74.17%
Glucocorticoid receptor binding	+	0.8313	83.13%
Aromatase binding	+	0.7220	72.20%
PPAR gamma	+	0.9187	91.87%
Honey bee toxicity	-	0.8787	87.87%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
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	98.84%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.46%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	94.78%	94.73%
CHEMBL2581	P07339	Cathepsin D	91.88%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.86%	99.15%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	90.47%	93.10%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.88%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.73%	96.95%
CHEMBL1951	P21397	Monoamine oxidase A	85.41%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.43%	86.33%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	81.88%	98.11%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	80.23%	83.10%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.03%	94.00%

Plants that contains it

• Morus alba
• Morus mongolica

Cross-Links

• PubChem: 44559982
• NPASS: NPC78335
• LOTUS: LTS0258364
• wikiData: Q104967448