4,6,12-Trimethoxy-8,16-bis(4-methoxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10(17),11,13-heptaen-9-one

Details

• Internal ID: 52622ad1-deb9-4a0d-a6b5-854195011372
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 4,6,12-trimethoxy-8,16-bis(4-methoxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10(17),11,13-heptaen-9-one
• InChI: InChI=1S/C33H28O7/c1-35-20-10-6-18(7-11-20)28-29-24(14-22(37-3)16-26(29)39-5)31-30-25(32(28)34)15-23(38-4)17-27(30)40-33(31)19-8-12-21(36-2)13-9-19/h6-17,28H,1-5H3
• InChI Key: JMEVRFZELBTZIK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₂₈O₇
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.18350323 g/mol
• Topological Polar Surface Area (TPSA): 76.40 Ų
• XlogP: 6.60
• Atomic LogP (AlogP): 7.14
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9974	99.74%
Caco-2	+	0.5135	51.35%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6841	68.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9051	90.51%
OATP1B3 inhibitior	+	0.9770	97.70%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9798	97.98%
P-glycoprotein inhibitior	+	0.9502	95.02%
P-glycoprotein substrate	-	0.7940	79.40%
CYP3A4 substrate	+	0.5990	59.90%
CYP2C9 substrate	-	0.8062	80.62%
CYP2D6 substrate	-	0.7252	72.52%
CYP3A4 inhibition	+	0.6770	67.70%
CYP2C9 inhibition	+	0.6604	66.04%
CYP2C19 inhibition	+	0.8710	87.10%
CYP2D6 inhibition	-	0.9081	90.81%
CYP1A2 inhibition	+	0.9318	93.18%
CYP2C8 inhibition	+	0.7378	73.78%
CYP inhibitory promiscuity	+	0.9132	91.32%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.4069	40.69%
Eye corrosion	-	0.9815	98.15%
Eye irritation	-	0.7740	77.40%
Skin irritation	-	0.8137	81.37%
Skin corrosion	-	0.9817	98.17%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8229	82.29%
Micronuclear	+	0.7459	74.59%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.9158	91.58%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.7481	74.81%
Acute Oral Toxicity (c)	III	0.4514	45.14%
Estrogen receptor binding	+	0.9019	90.19%
Androgen receptor binding	+	0.9192	91.92%
Thyroid receptor binding	+	0.7148	71.48%
Glucocorticoid receptor binding	+	0.8797	87.97%
Aromatase binding	+	0.6085	60.85%
PPAR gamma	+	0.7307	73.07%
Honey bee toxicity	-	0.8380	83.80%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.7500	75.00%
Fish aquatic toxicity	+	0.9801	98.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.69%	94.00%
CHEMBL1907	P15144	Aminopeptidase N	96.57%	93.31%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.67%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.36%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.33%	97.09%
CHEMBL2581	P07339	Cathepsin D	93.32%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.28%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.23%	96.09%
CHEMBL2243	O00519	Anandamide amidohydrolase	89.70%	97.53%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.31%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.45%	86.92%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.32%	99.15%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.15%	85.14%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	86.73%	96.86%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.10%	95.89%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.24%	95.78%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.96%	97.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.24%	99.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.07%	92.62%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	83.07%	94.42%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.24%	96.00%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	81.76%	94.03%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.82%	90.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.60%	95.50%

Plants that contains it

• Hopea utilis

Cross-Links

• PubChem: 10554366
• LOTUS: LTS0197866
• wikiData: Q105131332