[17-Benzoyloxy-5,18-dihydroxy-10,23-dioxo-6,19-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.211,14.13,7.116,20]dotriaconta-1(26),11(31),12,14(30),24,27-hexaen-4-yl] benzoate

Details

• Internal ID: ba82cc40-c366-40b6-abe4-441a328c61aa
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [17-benzoyloxy-5,18-dihydroxy-10,23-dioxo-6,19-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.211,14.13,7.116,20]dotriaconta-1(26),11(31),12,14(30),24,27-hexaen-4-yl] benzoate
• InChI: InChI=1S/C52H56O26/c53-19-29-33(55)35(57)37(59)49(71-29)77-41-31-21-67-45(63)26-13-17-28(18-14-26)70-52-44(76-48(66)24-9-5-2-6-10-24)40(62)42(78-50-38(60)36(58)34(56)30(20-54)72-50)32(74-52)22-68-46(64)25-11-15-27(16-12-25)69-51(73-31)43(39(41)61)75-47(65)23-7-3-1-4-8-23/h1-18,29-44,49-62H,19-22H2
• InChI Key: SFSKZGVXVQCIFB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₅₆O₂₆
• Molecular Weight: 1097.00 g/mol
• Exact Mass: 1096.30598189 g/mol
• Topological Polar Surface Area (TPSA): 381.00 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): -2.54
• H-Bond Acceptor: 26
• H-Bond Donor: 10
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8797	87.97%
Caco-2	-	0.8675	86.75%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.5888	58.88%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.8823	88.23%
OATP1B3 inhibitior	+	0.9615	96.15%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9207	92.07%
P-glycoprotein inhibitior	+	0.7360	73.60%
P-glycoprotein substrate	-	0.7475	74.75%
CYP3A4 substrate	+	0.6199	61.99%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8631	86.31%
CYP3A4 inhibition	-	0.9475	94.75%
CYP2C9 inhibition	-	0.9384	93.84%
CYP2C19 inhibition	-	0.9250	92.50%
CYP2D6 inhibition	-	0.9500	95.00%
CYP1A2 inhibition	-	0.9633	96.33%
CYP2C8 inhibition	+	0.6011	60.11%
CYP inhibitory promiscuity	-	0.9343	93.43%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6458	64.58%
Eye corrosion	-	0.9929	99.29%
Eye irritation	-	0.8989	89.89%
Skin irritation	-	0.8657	86.57%
Skin corrosion	-	0.9697	96.97%
Ames mutagenesis	+	0.5630	56.30%
Human Ether-a-go-go-Related Gene inhibition	+	0.7398	73.98%
Micronuclear	+	0.5033	50.33%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	-	0.9124	91.24%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6646	66.46%
Acute Oral Toxicity (c)	III	0.4324	43.24%
Estrogen receptor binding	+	0.7234	72.34%
Androgen receptor binding	+	0.7007	70.07%
Thyroid receptor binding	+	0.5579	55.79%
Glucocorticoid receptor binding	+	0.5774	57.74%
Aromatase binding	-	0.5324	53.24%
PPAR gamma	+	0.7329	73.29%
Honey bee toxicity	-	0.7359	73.59%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.7467	74.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.00%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.21%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.42%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.12%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.84%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.35%	86.92%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	85.48%	87.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.30%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.04%	89.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.23%	95.83%
CHEMBL209	P07477	Trypsin I	83.99%	90.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.57%	83.00%
CHEMBL221	P23219	Cyclooxygenase-1	83.14%	90.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.93%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.05%	95.56%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	81.55%	81.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.50%	97.09%

Plants that contains it

• Berchemia pakistanica

Cross-Links

• PubChem: 72795770
• LOTUS: LTS0199307
• wikiData: Q105252017