[4-[5,7-Diacetyloxy-3-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-8-yl]-4-oxo-2,3-dihydrochromen-2-yl]phenyl] acetate

Details

• Internal ID: 41e3fcd3-cb56-4a19-93bc-44415da14cdd
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
• IUPAC Name: [4-[5,7-diacetyloxy-3-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-8-yl]-4-oxo-2,3-dihydrochromen-2-yl]phenyl] acetate
• SMILES (Canonical): CC(=O)OC1=CC=C(C=C1)C2C(C(=O)C3=C(O2)C=C(C=C3OC(=O)C)OC(=O)C)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC(=C(C=C6)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): CC(=O)OC1=CC=C(C=C1)C2C(C(=O)C3=C(O2)C=C(C=C3OC(=O)C)OC(=O)C)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC(=C(C=C6)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C44H34O18/c1-19(45)54-28-11-8-26(9-12-28)43-41(42(53)39-34(58-23(5)49)15-29(55-20(2)46)16-35(39)62-43)40-37(60-25(7)51)18-36(59-24(6)50)38-30(52)17-32(61-44(38)40)27-10-13-31(56-21(3)47)33(14-27)57-22(4)48/h8-18,41,43H,1-7H3
• InChI Key: FPYYLJWZQBPFMX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₃₄O₁₈
• Molecular Weight: 850.70 g/mol
• Exact Mass: 850.17451423 g/mol
• Topological Polar Surface Area (TPSA): 237.00 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 6.04
• H-Bond Acceptor: 18
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9729	97.29%
Caco-2	-	0.8321	83.21%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7054	70.54%
OATP2B1 inhibitior	-	0.5706	57.06%
OATP1B1 inhibitior	+	0.8714	87.14%
OATP1B3 inhibitior	+	0.9456	94.56%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9410	94.10%
P-glycoprotein inhibitior	+	0.8726	87.26%
P-glycoprotein substrate	-	0.5975	59.75%
CYP3A4 substrate	+	0.6634	66.34%
CYP2C9 substrate	-	0.5995	59.95%
CYP2D6 substrate	-	0.8544	85.44%
CYP3A4 inhibition	-	0.7864	78.64%
CYP2C9 inhibition	-	0.9317	93.17%
CYP2C19 inhibition	-	0.9073	90.73%
CYP2D6 inhibition	-	0.9829	98.29%
CYP1A2 inhibition	+	0.6490	64.90%
CYP2C8 inhibition	+	0.8013	80.13%
CYP inhibitory promiscuity	-	0.5355	53.55%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5179	51.79%
Eye corrosion	-	0.9844	98.44%
Eye irritation	-	0.8904	89.04%
Skin irritation	-	0.7779	77.79%
Skin corrosion	-	0.9753	97.53%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8652	86.52%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.9277	92.77%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.7694	76.94%
Acute Oral Toxicity (c)	III	0.5115	51.15%
Estrogen receptor binding	+	0.8095	80.95%
Androgen receptor binding	+	0.8341	83.41%
Thyroid receptor binding	+	0.5996	59.96%
Glucocorticoid receptor binding	+	0.8300	83.00%
Aromatase binding	+	0.6103	61.03%
PPAR gamma	+	0.7302	73.02%
Honey bee toxicity	-	0.6131	61.31%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9803	98.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.70%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.54%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.44%	94.00%
CHEMBL2581	P07339	Cathepsin D	95.14%	98.95%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	92.35%	95.78%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.00%	86.33%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	91.26%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.83%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.81%	86.92%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.55%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	86.94%	94.73%
CHEMBL240	Q12809	HERG	85.59%	89.76%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.53%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.28%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.00%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.62%	99.15%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.17%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.71%	92.62%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.58%	97.28%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.36%	96.09%

Plants that contains it

• Garcinia gardneriana

Cross-Links

• PubChem: 73946185
• LOTUS: LTS0249431
• wikiData: Q104999478