Balanol

Details

• Internal ID: 51227d7e-72d6-44bc-a24e-46dd570cc1f5
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: 2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
• SMILES (Canonical): C1CC(C(CNC1)NC(=O)C2=CC=C(C=C2)O)OC(=O)C3=CC(=C(C(=C3)O)C(=O)C4=C(C=CC=C4O)C(=O)O)O
• SMILES (Isomeric): C1C[C@H]([C@@H](CNC1)NC(=O)C2=CC=C(C=C2)O)OC(=O)C3=CC(=C(C(=C3)O)C(=O)C4=C(C=CC=C4O)C(=O)O)O
• InChI: InChI=1S/C28H26N2O10/c31-16-8-6-14(7-9-16)26(36)30-18-13-29-10-2-5-22(18)40-28(39)15-11-20(33)24(21(34)12-15)25(35)23-17(27(37)38)3-1-4-19(23)32/h1,3-4,6-9,11-12,18,22,29,31-34H,2,5,10,13H2,(H,30,36)(H,37,38)/t18-,22-/m1/s1
• InChI Key: XYUFCXJZFZPEJD-XMSQKQJNSA-N
• Popularity: 78 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₆N₂O₁₀
• Molecular Weight: 550.50 g/mol
• Exact Mass: 550.15874503 g/mol
• Topological Polar Surface Area (TPSA): 203.00 Ų
• XlogP: 0.70

Synonyms

• 63590-19-2
• Azepinostatin
• (-)-Balanol
• CHEMBL60254
• rac-Balanol
• Balanol, 1
• 2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
• 167937-47-5
• Ophiocordin;Azepinostatin
• SCHEMBL62128
• BDBM3149
• GTPL8142
• MEGxm0_000504
• ACon0_001438
• BDBM36607
• DTXSID201318143
• AKOS040745594
• HY-121197
• CS-0080790
• Q4850048
• 2-(2,6-dihydroxy-4-(((3R,4R)-3-(4-hydroxybenzamido)azepan-4-yloxy)carbonyl)benzoyl)-3-hydroxybenzoic acid
• 2-{[2,6-dihydroxy-4-({[(3R,4R)-3-[(4-hydroxybenzene)amido]azepan-4-yl]oxy}carbonyl)phenyl]carbonyl}-3-hydroxybenzoic acid
• 2-{[2,6-dihydroxy-4-({[(3R,4R)-3-{[(4-hydroxyphenyl)carbonyl]amino}azepan-4-yl]oxy}carbonyl)phenyl]carbonyl}-3-hydroxybenzoic acid
• BENZOIC ACID, 4-(2-CARBOXY-6-HYDROXYBENZOYL)-3,5-DIHYDROXY-, (3R,4R)-HEXAHYDRO-3-((4-HYDROXYBENZOYL)AMINO)-1H-AZEPIN-4-YL ESTER
• BENZOIC ACID, 4-(2-CARBOXY-6-HYDROXYBENZOYL)-3,5-DIHYDROXY-, 1-(HEXAHYDRO-3-((4-HYDROXYBENZOYL)AMINO)-1H-AZEPIN-4-YL) ESTER, (3R-TRANS)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	3.9 nM	Kd	via Super-PRED
CHEMBL4273	Q13976	cGMP-dependent protein kinase 1 beta	1.6 nM	Kd	via Super-PRED
CHEMBL299	P17252	Protein kinase C alpha	74 nM; 6.4 nM; 370 nM; 30 nM	IC50; Kd; IC50; IC50	via Super-PRED; via Super-PRED; via Super-PRED; via Super-PRED
CHEMBL3045	P05771	Protein kinase C beta	10 nM; 500 nM; 10 nM; 1.8 nM; 32 nM	IC50; IC50; IC50; Kd; IC50	via Super-PRED; via Super-PRED; via Super-PRED; via Super-PRED; via Super-PRED
CHEMBL2996	Q05655	Protein kinase C delta	420 nM; 16 nM; 4 nM; 32 nM; 30 nM	IC50; IC50; IC50; IC50; IC50	via Super-PRED; via Super-PRED; via Super-PRED; via Super-PRED; via Super-PRED
CHEMBL3582	Q02156	Protein kinase C epsilon	10 nM; 340 nM; 49 nM; 49 nM	IC50; IC50; IC50; IC50	via Super-PRED; via Super-PRED; via Super-PRED; via Super-PRED
CHEMBL3616	P24723	Protein kinase C eta	22 nM; 100 nM; 20 nM; 3 nM; 260 nM	IC50; IC50; IC50; IC50; IC50	via Super-PRED; via Super-PRED; via Super-PRED; via Super-PRED; via Super-PRED
CHEMBL2938	P05129	Protein kinase C gamma	400 nM; 30 nM; 34 nM; 10 nM; 10 nM	IC50; IC50; IC50; IC50; IC50	via Super-PRED; via Super-PRED; via Super-PRED; via Super-PRED; via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	96.83%	97.09%
CHEMBL3194	P02766	Transthyretin	94.93%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.51%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.20%	98.95%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	91.03%	83.00%
CHEMBL2535	P11166	Glucose transporter	90.66%	98.75%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	90.57%	93.03%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.79%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.27%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	87.97%	91.19%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	87.36%	91.65%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.95%	99.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.82%	93.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.71%	93.99%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.54%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	84.91%	90.20%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.18%	95.58%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.63%	81.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.48%	95.56%
CHEMBL2179	P04062	Beta-glucocerebrosidase	82.73%	85.31%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.59%	91.07%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	81.39%	97.03%
CHEMBL228	P31645	Serotonin transporter	81.39%	95.51%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.50%	92.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5287736
• LOTUS: LTS0098300
• wikiData: Q4850048