Mulberrofuran V

Details

• Internal ID: faaf0f0a-4cb8-43a3-bb45-5423ed356b32
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 5-(6-hydroxy-1-benzofuran-2-yl)-4,6-bis(3-methylbut-2-enyl)benzene-1,3-diol
• SMILES (Canonical): CC(=CCC1=C(C(=C(C=C1O)O)CC=C(C)C)C2=CC3=C(O2)C=C(C=C3)O)C
• SMILES (Isomeric): CC(=CCC1=C(C(=C(C=C1O)O)CC=C(C)C)C2=CC3=C(O2)C=C(C=C3)O)C
• InChI: InChI=1S/C24H26O4/c1-14(2)5-9-18-20(26)13-21(27)19(10-6-15(3)4)24(18)23-11-16-7-8-17(25)12-22(16)28-23/h5-8,11-13,25-27H,9-10H2,1-4H3
• InChI Key: KDAQWQOQVSVFQO-UHFFFAOYSA-N
• Popularity: 0 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

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9954	99.54%
Caco-2	+	0.6998	69.98%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6964	69.64%
OATP2B1 inhibitior	+	0.5797	57.97%
OATP1B1 inhibitior	+	0.7513	75.13%
OATP1B3 inhibitior	+	0.9149	91.49%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.7127	71.27%
P-glycoprotein inhibitior	+	0.6408	64.08%
P-glycoprotein substrate	-	0.6179	61.79%
CYP3A4 substrate	-	0.5420	54.20%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	+	0.3752	37.52%
CYP3A4 inhibition	-	0.6741	67.41%
CYP2C9 inhibition	+	0.8682	86.82%
CYP2C19 inhibition	+	0.8618	86.18%
CYP2D6 inhibition	-	0.7910	79.10%
CYP1A2 inhibition	+	0.8706	87.06%
CYP2C8 inhibition	+	0.5316	53.16%
CYP inhibitory promiscuity	+	0.9759	97.59%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5571	55.71%
Eye corrosion	-	0.9894	98.94%
Eye irritation	+	0.7219	72.19%
Skin irritation	-	0.7707	77.07%
Skin corrosion	-	0.9241	92.41%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7663	76.63%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.7189	71.89%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.7200	72.00%
Acute Oral Toxicity (c)	III	0.5457	54.57%
Estrogen receptor binding	+	0.9076	90.76%
Androgen receptor binding	+	0.8458	84.58%
Thyroid receptor binding	+	0.7293	72.93%
Glucocorticoid receptor binding	+	0.8884	88.84%
Aromatase binding	+	0.6784	67.84%
PPAR gamma	+	0.9357	93.57%
Honey bee toxicity	-	0.9159	91.59%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
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	98.55%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	94.47%	94.73%
CHEMBL2581	P07339	Cathepsin D	92.40%	98.95%
CHEMBL3038469	P24941	CDK2/Cyclin A	88.65%	91.38%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.64%	86.33%
CHEMBL4208	P20618	Proteasome component C5	84.88%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.72%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.43%	96.95%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	83.79%	95.64%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.37%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.73%	99.15%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.09%	85.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.05%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.83%	94.00%

Plants that contains it

• Morus cathayana

Cross-Links

• PubChem: 15233697
• NPASS: NPC210804
• LOTUS: LTS0267329
• wikiData: Q105325214