S-hexahydroxydiphenoyl-beta-D-glucose

Details

• Internal ID: 04149d0f-91e3-4f82-9f91-eadc0d789e57
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 15-butan-2-yl-21-(1H-indol-3-ylmethyl)-9,12-dimethyl-3,18-bis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
• InChI: InChI=1S/C42H63N9O8/c1-9-24(6)35-41(58)46-26(8)37(54)45-25(7)36(53)44-21-34(52)47-32(18-23(4)5)42(59)51-16-12-15-33(51)40(57)49-31(19-27-20-43-29-14-11-10-13-28(27)29)38(55)48-30(17-22(2)3)39(56)50-35/h10-11,13-14,20,22-26,30-33,35,43H,9,12,15-19,21H2,1-8H3,(H,44,53)(H,45,54)(H,46,58)(H,47,52)(H,48,55)(H,49,57)(H,50,56)
• InChI Key: KXHNUNAXSHSVTI-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₃N₉O₈
• Molecular Weight: 822.00 g/mol
• Exact Mass: 821.47996000 g/mol
• Topological Polar Surface Area (TPSA): 240.00 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 0.92
• H-Bond Acceptor: 8
• H-Bond Donor: 8
• Rotatable Bonds: 8

Synonyms

• Cyclo(alanylalanylglycylleucylprolyltryptophylleucylisoleucyl)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9572	95.72%
Caco-2	-	0.8648	86.48%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5004	50.04%
OATP2B1 inhibitior	+	0.5619	56.19%
OATP1B1 inhibitior	+	0.8556	85.56%
OATP1B3 inhibitior	+	0.9319	93.19%
MATE1 inhibitior	-	0.7668	76.68%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9633	96.33%
P-glycoprotein inhibitior	+	0.7777	77.77%
P-glycoprotein substrate	+	0.8741	87.41%
CYP3A4 substrate	+	0.7024	70.24%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8112	81.12%
CYP3A4 inhibition	-	0.8332	83.32%
CYP2C9 inhibition	-	0.7529	75.29%
CYP2C19 inhibition	-	0.7246	72.46%
CYP2D6 inhibition	-	0.9094	90.94%
CYP1A2 inhibition	-	0.8718	87.18%
CYP2C8 inhibition	+	0.5644	56.44%
CYP inhibitory promiscuity	-	0.8300	83.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6678	66.78%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9177	91.77%
Skin irritation	-	0.8003	80.03%
Skin corrosion	-	0.9250	92.50%
Ames mutagenesis	-	0.6154	61.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7294	72.94%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	-	0.5591	55.91%
skin sensitisation	-	0.9061	90.61%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6425	64.25%
Estrogen receptor binding	+	0.8050	80.50%
Androgen receptor binding	+	0.5230	52.30%
Thyroid receptor binding	+	0.5709	57.09%
Glucocorticoid receptor binding	+	0.5733	57.33%
Aromatase binding	+	0.6511	65.11%
PPAR gamma	+	0.7651	76.51%
Honey bee toxicity	-	0.7652	76.52%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.8379	83.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.69%	98.95%
CHEMBL333	P08253	Matrix metalloproteinase-2	99.58%	96.31%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.38%	91.11%
CHEMBL5103	Q969S8	Histone deacetylase 10	97.19%	90.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.61%	96.09%
CHEMBL321	P14780	Matrix metalloproteinase 9	96.46%	92.12%
CHEMBL3524	P56524	Histone deacetylase 4	96.19%	92.97%
CHEMBL1937	Q92769	Histone deacetylase 2	96.13%	94.75%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	95.87%	97.64%
CHEMBL3310	Q96DB2	Histone deacetylase 11	95.44%	88.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.93%	97.25%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	94.81%	90.71%
CHEMBL228	P31645	Serotonin transporter	94.52%	95.51%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.41%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.66%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.51%	97.09%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	91.70%	96.69%
CHEMBL5203	P33316	dUTP pyrophosphatase	90.49%	99.18%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.82%	93.99%
CHEMBL1902	P62942	FK506-binding protein 1A	89.38%	97.05%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	89.34%	96.39%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	89.32%	82.38%
CHEMBL2443	P49862	Kallikrein 7	89.04%	94.00%
CHEMBL1949	P62937	Cyclophilin A	87.31%	98.57%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.89%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.81%	89.00%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	86.65%	92.67%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	86.46%	99.09%
CHEMBL255	P29275	Adenosine A2b receptor	86.37%	98.59%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	86.22%	91.43%
CHEMBL4588	P22894	Matrix metalloproteinase 8	85.36%	94.66%
CHEMBL217	P14416	Dopamine D2 receptor	84.48%	95.62%
CHEMBL2189110	Q15910	Histone-lysine N-methyltransferase EZH2	84.37%	97.50%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	84.26%	83.10%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.64%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.80%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.76%	93.03%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.75%	90.24%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.44%	89.62%
CHEMBL2535	P11166	Glucose transporter	81.06%	98.75%
CHEMBL213	P08588	Beta-1 adrenergic receptor	81.05%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.76%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	80.10%	97.79%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.02%	95.83%

Plants that contains it

• Citrus medica

Cross-Links

• PubChem: 85411966
• LOTUS: LTS0031983
• wikiData: Q105147339