2-[3-[6-[2,4-Dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one

Details

• Internal ID: ba8bdd7c-3f8d-40b7-a35a-42ec32c1e0d2
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > 3-prenylated flavans > 3-prenylated flavanones
• IUPAC Name: 2-[3-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
• InChI: InChI=1S/C40H38O11/c1-18(2)4-6-23-28(43)10-9-25(38(23)48)40(50)35-26(22-7-5-20(41)14-30(22)45)12-19(3)13-27(35)36-29(44)11-8-24(39(36)49)33-17-32(47)37-31(46)15-21(42)16-34(37)51-33/h4-5,7-11,13-16,26-27,33,35,41-46,48-49H,6,12,17H2,1-3H3
• InChI Key: YIHMXHFAOIEYBW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₃₈O₁₁
• Molecular Weight: 694.70 g/mol
• Exact Mass: 694.24141202 g/mol
• Topological Polar Surface Area (TPSA): 205.00 Ų
• XlogP: 7.00
• Atomic LogP (AlogP): 7.26
• H-Bond Acceptor: 11
• H-Bond Donor: 8
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9795	97.95%
Caco-2	-	0.8723	87.23%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7001	70.01%
OATP2B1 inhibitior	-	0.5687	56.87%
OATP1B1 inhibitior	+	0.8520	85.20%
OATP1B3 inhibitior	+	0.9395	93.95%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9476	94.76%
P-glycoprotein inhibitior	+	0.7937	79.37%
P-glycoprotein substrate	+	0.6707	67.07%
CYP3A4 substrate	+	0.6935	69.35%
CYP2C9 substrate	+	0.5973	59.73%
CYP2D6 substrate	-	0.7963	79.63%
CYP3A4 inhibition	-	0.6035	60.35%
CYP2C9 inhibition	+	0.8143	81.43%
CYP2C19 inhibition	+	0.7258	72.58%
CYP2D6 inhibition	-	0.7302	73.02%
CYP1A2 inhibition	+	0.7879	78.79%
CYP2C8 inhibition	+	0.7468	74.68%
CYP inhibitory promiscuity	+	0.7896	78.96%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6703	67.03%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.9059	90.59%
Skin irritation	-	0.7556	75.56%
Skin corrosion	-	0.9251	92.51%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8847	88.47%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.7793	77.93%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.7317	73.17%
Acute Oral Toxicity (c)	III	0.3791	37.91%
Estrogen receptor binding	+	0.8496	84.96%
Androgen receptor binding	+	0.7929	79.29%
Thyroid receptor binding	+	0.5641	56.41%
Glucocorticoid receptor binding	+	0.7747	77.47%
Aromatase binding	+	0.5255	52.55%
PPAR gamma	+	0.7661	76.61%
Honey bee toxicity	-	0.7476	74.76%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9962	99.62%

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	99.63%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.60%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.77%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.27%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.66%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.53%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.00%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.66%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.27%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.91%	95.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.78%	86.33%
CHEMBL1929	P47989	Xanthine dehydrogenase	90.35%	96.12%
CHEMBL3401	O75469	Pregnane X receptor	90.27%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.99%	99.15%
CHEMBL4208	P20618	Proteasome component C5	86.93%	90.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	85.89%	85.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.86%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.01%	100.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.68%	94.80%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.14%	96.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.77%	93.40%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.70%	97.09%

Plants that contains it

• Morus mongolica

Cross-Links

• PubChem: 73816035
• LOTUS: LTS0151087
• wikiData: Q105348841