15,23-Dihydroxy-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),5,9(27),13,15,17(26),21,23-octaene-7,8-dione

Details

• Internal ID: a8572161-9918-44a6-835e-65a72d5f9350
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 15,23-dihydroxy-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),5,9(27),13,15,17(26),21,23-octaene-7,8-dione
• InChI: InChI=1S/C42H28O10/c43-21-7-1-18(2-8-21)40-34-27-14-25(47)16-30-33(27)38(42(51-30)20-5-11-23(45)12-6-20)37-36-31(17-28(48)39(37)49)52-41(19-3-9-22(44)10-4-19)35(36)26-13-24(46)15-29(50-40)32(26)34/h1-17,34-35,38,40-47H
• InChI Key: PEVCENMPFGEBKL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₂₈O₁₀
• Molecular Weight: 692.70 g/mol
• Exact Mass: 692.16824709 g/mol
• Topological Polar Surface Area (TPSA): 163.00 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 6.90
• H-Bond Acceptor: 10
• H-Bond Donor: 5
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9945	99.45%
Caco-2	-	0.9166	91.66%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7809	78.09%
OATP2B1 inhibitior	-	0.5693	56.93%
OATP1B1 inhibitior	+	0.8028	80.28%
OATP1B3 inhibitior	+	0.9187	91.87%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8275	82.75%
P-glycoprotein inhibitior	+	0.7202	72.02%
P-glycoprotein substrate	-	0.8626	86.26%
CYP3A4 substrate	+	0.5647	56.47%
CYP2C9 substrate	-	0.8069	80.69%
CYP2D6 substrate	-	0.8284	82.84%
CYP3A4 inhibition	-	0.7109	71.09%
CYP2C9 inhibition	+	0.9593	95.93%
CYP2C19 inhibition	+	0.6454	64.54%
CYP2D6 inhibition	-	0.8615	86.15%
CYP1A2 inhibition	+	0.7994	79.94%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	+	0.8767	87.67%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9543	95.43%
Carcinogenicity (trinary)	Danger	0.4121	41.21%
Eye corrosion	-	0.9868	98.68%
Eye irritation	-	0.6849	68.49%
Skin irritation	-	0.5590	55.90%
Skin corrosion	-	0.9434	94.34%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7070	70.70%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	-	0.6882	68.82%
skin sensitisation	-	0.7060	70.60%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.7681	76.81%
Acute Oral Toxicity (c)	II	0.3627	36.27%
Estrogen receptor binding	+	0.7593	75.93%
Androgen receptor binding	+	0.8313	83.13%
Thyroid receptor binding	+	0.5705	57.05%
Glucocorticoid receptor binding	+	0.6462	64.62%
Aromatase binding	-	0.6527	65.27%
PPAR gamma	+	0.7147	71.47%
Honey bee toxicity	-	0.7927	79.27%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9936	99.36%

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	97.39%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.29%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.95%	99.23%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.92%	93.40%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.11%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.03%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.71%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.44%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	81.83%	94.73%
CHEMBL3572	P11597	Cholesteryl ester transfer protein	81.21%	92.67%

Plants that contains it

• Hopea reticulata

Cross-Links

• PubChem: 163029561
• LOTUS: LTS0244978
• wikiData: Q105207408