[4-[3-acetyloxy-4-[[3-acetyloxy-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]oxy]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate

Details

• Internal ID: 265a526e-c7af-4ba0-93fe-24780f7f16a7
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
• IUPAC Name: [4-[3-acetyloxy-4-[[3-acetyloxy-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]oxy]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
• InChI: InChI=1S/C60H62O19/c1-30(61)73-57-45(39-25-27-43(67-7)55(70-10)50(39)76-46(57)33-13-19-36(64-4)20-14-33)41-29-42-53(58(72-12)49(41)69-9)78-48(35-17-23-38(66-6)24-18-35)60(75-32(3)63)54(42)79-52-40-26-28-44(68-8)56(71-11)51(40)77-47(59(52)74-31(2)62)34-15-21-37(65-5)22-16-34/h13-29,45-48,52,54,57,59-60H,1-12H3
• InChI Key: FADPIGUNVZSWTK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₆₂O₁₉
• Molecular Weight: 1087.10 g/mol
• Exact Mass: 1086.38852974 g/mol
• Topological Polar Surface Area (TPSA): 199.00 Ų
• XlogP: 8.30
• Atomic LogP (AlogP): 9.89
• H-Bond Acceptor: 19
• H-Bond Donor: 0
• Rotatable Bonds: 18

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9701	97.01%
Caco-2	-	0.8386	83.86%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6857	68.57%
OATP2B1 inhibitior	-	0.5547	55.47%
OATP1B1 inhibitior	+	0.8506	85.06%
OATP1B3 inhibitior	+	0.9716	97.16%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9893	98.93%
P-glycoprotein inhibitior	+	0.8265	82.65%
P-glycoprotein substrate	-	0.7486	74.86%
CYP3A4 substrate	+	0.6603	66.03%
CYP2C9 substrate	-	0.5905	59.05%
CYP2D6 substrate	-	0.7999	79.99%
CYP3A4 inhibition	-	0.7086	70.86%
CYP2C9 inhibition	-	0.9488	94.88%
CYP2C19 inhibition	-	0.8979	89.79%
CYP2D6 inhibition	-	0.9706	97.06%
CYP1A2 inhibition	+	0.6712	67.12%
CYP2C8 inhibition	+	0.6668	66.68%
CYP inhibitory promiscuity	-	0.5228	52.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4801	48.01%
Eye corrosion	-	0.9784	97.84%
Eye irritation	-	0.8996	89.96%
Skin irritation	-	0.7957	79.57%
Skin corrosion	-	0.9750	97.50%
Ames mutagenesis	-	0.5154	51.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8456	84.56%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	-	0.7091	70.91%
skin sensitisation	-	0.9387	93.87%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.6151	61.51%
Acute Oral Toxicity (c)	II	0.5551	55.51%
Estrogen receptor binding	+	0.8132	81.32%
Androgen receptor binding	+	0.7759	77.59%
Thyroid receptor binding	+	0.6296	62.96%
Glucocorticoid receptor binding	+	0.8145	81.45%
Aromatase binding	+	0.6225	62.25%
PPAR gamma	+	0.7474	74.74%
Honey bee toxicity	-	0.8125	81.25%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9597	95.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.32%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.84%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.82%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.64%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.29%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.74%	86.33%
CHEMBL2535	P11166	Glucose transporter	87.55%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	85.98%	91.19%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.69%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.17%	89.00%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	83.17%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.49%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.42%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.89%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.82%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.34%	96.00%

Plants that contains it

• Senegalia caffra

Cross-Links

• PubChem: 163043740
• LOTUS: LTS0224780
• wikiData: Q104992187