[2,4-Dihydroxy-3-(3-methylbut-2-enyl)phenyl]-[6-(2,4-dihydroxyphenyl)-2-[2-(3,5-dihydroxyphenyl)-6-hydroxy-1-benzofuran-5-yl]-4-methylcyclohex-3-en-1-yl]methanone

Details

• Internal ID: 2a22d70e-435f-45a9-8e45-3c52b87965aa
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: [2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-[6-(2,4-dihydroxyphenyl)-2-[2-(3,5-dihydroxyphenyl)-6-hydroxy-1-benzofuran-5-yl]-4-methylcyclohex-3-en-1-yl]methanone
• InChI: InChI=1S/C39H36O9/c1-19(2)4-6-27-32(43)9-8-28(38(27)46)39(47)37-30(26-7-5-23(40)17-33(26)44)10-20(3)11-31(37)29-14-22-15-35(48-36(22)18-34(29)45)21-12-24(41)16-25(42)13-21/h4-5,7-9,11-18,30-31,37,40-46H,6,10H2,1-3H3
• InChI Key: LCUOWFQWOBWETC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₃₆O₉
• Molecular Weight: 648.70 g/mol
• Exact Mass: 648.23593272 g/mol
• Topological Polar Surface Area (TPSA): 172.00 Ų
• XlogP: 7.90
• Atomic LogP (AlogP): 8.26
• H-Bond Acceptor: 9
• H-Bond Donor: 7
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9944	99.44%
Caco-2	-	0.8599	85.99%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6797	67.97%
OATP2B1 inhibitior	+	0.5737	57.37%
OATP1B1 inhibitior	+	0.8495	84.95%
OATP1B3 inhibitior	+	0.9310	93.10%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9759	97.59%
P-glycoprotein inhibitior	+	0.7886	78.86%
P-glycoprotein substrate	+	0.7249	72.49%
CYP3A4 substrate	+	0.7001	70.01%
CYP2C9 substrate	+	0.7956	79.56%
CYP2D6 substrate	-	0.8313	83.13%
CYP3A4 inhibition	-	0.5254	52.54%
CYP2C9 inhibition	+	0.9032	90.32%
CYP2C19 inhibition	+	0.8723	87.23%
CYP2D6 inhibition	-	0.6922	69.22%
CYP1A2 inhibition	+	0.9268	92.68%
CYP2C8 inhibition	+	0.8117	81.17%
CYP inhibitory promiscuity	+	0.9744	97.44%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5372	53.72%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.9040	90.40%
Skin irritation	-	0.7448	74.48%
Skin corrosion	-	0.9253	92.53%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9362	93.62%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.5917	59.17%
skin sensitisation	-	0.7359	73.59%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.8475	84.75%
Acute Oral Toxicity (c)	III	0.3908	39.08%
Estrogen receptor binding	+	0.8511	85.11%
Androgen receptor binding	+	0.8245	82.45%
Thyroid receptor binding	+	0.6095	60.95%
Glucocorticoid receptor binding	+	0.8039	80.39%
Aromatase binding	+	0.5304	53.04%
PPAR gamma	+	0.7823	78.23%
Honey bee toxicity	-	0.7765	77.65%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
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	99.28%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.37%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	94.03%	96.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.12%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.60%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	91.81%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.20%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.04%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.49%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.37%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.29%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.77%	95.56%
CHEMBL3038469	P24941	CDK2/Cyclin A	87.94%	91.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.35%	97.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.78%	97.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.07%	93.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.04%	94.00%
CHEMBL4208	P20618	Proteasome component C5	82.00%	90.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.96%	85.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.39%	100.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.14%	95.58%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.14%	95.17%

Plants that contains it

• Morus macroura

Cross-Links

• PubChem: 72550574
• LOTUS: LTS0086906
• wikiData: Q105149994