(2,4-Dihydroxyphenyl)-[6-(2,4-dihydroxyphenyl)-2-[5-[2-(3,5-dihydroxyphenyl)ethenyl]-2,4-dihydroxyphenyl]-4-methylcyclohex-3-en-1-yl]methanone

Details

• Internal ID: c07642ef-cf04-4dc5-87fd-1c57f142759f
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: (2,4-dihydroxyphenyl)-[6-(2,4-dihydroxyphenyl)-2-[5-[2-(3,5-dihydroxyphenyl)ethenyl]-2,4-dihydroxyphenyl]-4-methylcyclohex-3-en-1-yl]methanone
• InChI: InChI=1S/C34H30O9/c1-17-8-27(24-6-4-20(35)14-30(24)40)33(34(43)25-7-5-21(36)15-31(25)41)28(9-17)26-12-19(29(39)16-32(26)42)3-2-18-10-22(37)13-23(38)11-18/h2-7,9-16,27-28,33,35-42H,8H2,1H3
• InChI Key: XXJUQSKFSBZHBZ-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₃₀O₉
• Molecular Weight: 582.60 g/mol
• Exact Mass: 582.18898253 g/mol
• Topological Polar Surface Area (TPSA): 179.00 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 6.22
• H-Bond Acceptor: 9
• H-Bond Donor: 8
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9868	98.68%
Caco-2	-	0.8410	84.10%
Blood Brain Barrier	-	0.7879	78.79%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8293	82.93%
OATP2B1 inhibitior	+	0.5635	56.35%
OATP1B1 inhibitior	+	0.9020	90.20%
OATP1B3 inhibitior	+	0.9453	94.53%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9338	93.38%
BSEP inhibitior	+	0.9335	93.35%
P-glycoprotein inhibitior	+	0.7022	70.22%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.6535	65.35%
CYP2C9 substrate	-	0.7936	79.36%
CYP2D6 substrate	-	0.8397	83.97%
CYP3A4 inhibition	+	0.5399	53.99%
CYP2C9 inhibition	+	0.9272	92.72%
CYP2C19 inhibition	+	0.9034	90.34%
CYP2D6 inhibition	-	0.8207	82.07%
CYP1A2 inhibition	+	0.9663	96.63%
CYP2C8 inhibition	+	0.7346	73.46%
CYP inhibitory promiscuity	+	0.9410	94.10%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7273	72.73%
Carcinogenicity (trinary)	Non-required	0.6171	61.71%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.8629	86.29%
Skin irritation	-	0.6437	64.37%
Skin corrosion	-	0.8210	82.10%
Ames mutagenesis	-	0.5954	59.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.9271	92.71%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	+	0.5247	52.47%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.6439	64.39%
Acute Oral Toxicity (c)	III	0.5238	52.38%
Estrogen receptor binding	+	0.8432	84.32%
Androgen receptor binding	+	0.7903	79.03%
Thyroid receptor binding	+	0.5787	57.87%
Glucocorticoid receptor binding	+	0.7675	76.75%
Aromatase binding	-	0.5949	59.49%
PPAR gamma	+	0.7667	76.67%
Honey bee toxicity	-	0.7928	79.28%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.25%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.75%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.59%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.47%	96.09%
CHEMBL3194	P02766	Transthyretin	90.88%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.79%	86.33%
CHEMBL284	P27487	Dipeptidyl peptidase IV	89.35%	95.69%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.68%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.64%	93.56%
CHEMBL217	P14416	Dopamine D2 receptor	85.08%	95.62%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.96%	97.36%
CHEMBL2535	P11166	Glucose transporter	84.47%	98.75%
CHEMBL4208	P20618	Proteasome component C5	84.38%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	83.94%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.81%	95.89%
CHEMBL1929	P47989	Xanthine dehydrogenase	83.71%	96.12%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.59%	90.71%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.07%	97.21%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.71%	99.23%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	82.60%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.12%	95.89%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.46%	90.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.13%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.90%	91.07%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	80.50%	83.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.30%	97.09%

Plants that contains it

• Morus alba
• Morus macroura

Cross-Links

• PubChem: 73816034
• LOTUS: LTS0264686
• wikiData: Q105344045