Bruceanic acid C

Details

• Internal ID: f2c0c845-8190-48c4-99cc-c0dd44d395b1
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: methyl (2R,3S,6S,8S,9S,10R,11S,12R,13S)-8-acetyl-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-11,12-dihydroxy-9-(2-methoxy-2-oxoethyl)-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecane-13-carboxylate
• SMILES (Canonical): CC(=CC(=O)OC1C2C34COC2(C(C(C3C(C(CC4OC1=O)C(=O)C)CC(=O)OC)O)O)C(=O)OC)C(C)(C)OC(=O)C
• SMILES (Isomeric): C/C(=C\C(=O)O[C@H]1[C@@H]2[C@]3([C@@H]([C@H]([C@H]4C2(CO3)[C@H](C[C@@H]([C@H]4CC(=O)OC)C(=O)C)OC1=O)O)O)C(=O)OC)/C(C)(C)OC(=O)C
• InChI: InChI=1S/C29H38O14/c1-12(27(4,5)43-14(3)31)8-19(33)42-22-23-28-11-40-29(23,26(37)39-7)24(35)21(34)20(28)16(10-18(32)38-6)15(13(2)30)9-17(28)41-25(22)36/h8,15-17,20-24,34-35H,9-11H2,1-7H3/b12-8+/t15-,16-,17+,20+,21+,22+,23+,24-,28?,29+/m1/s1
• InChI Key: OHZFUWABZIZYPL-WOONRUIUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₈O₁₄
• Molecular Weight: 610.60 g/mol
• Exact Mass: 610.22615588 g/mol
• Topological Polar Surface Area (TPSA): 198.00 Ų
• XlogP: 0.30

Synonyms

• 132587-60-1
• Methyl (2R,3S,6S,8S,9S,10R,11S,12R,13S)-8-acetyl-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-11,12-dihydroxy-9-(2-methoxy-2-oxoethyl)-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecane-13-carboxylate
• AKOS040736000
• 3,10-Ethano-1H,8H-furo(3,4-d)(1)benzopyran-9-acetic acid, 8-acetyl-4-((4-(acetyloxy)-3,4-dimethyl-1-oxo-2-pentenyl)oxy)octahydro-11,12-dihydroxy-3-(methoxycarbonyl)-9-methyl-5-oxo-, (3S-(3alpha,3aalpha,4alpha(E),6aalpha,8alpha,9beta,10alpha,10aS*,11S*,12R*))-

2D Structure

ADMET Properties (via admetSAR 2)

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

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	97.62%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.30%	85.14%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	97.20%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.13%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.36%	96.00%
CHEMBL2581	P07339	Cathepsin D	92.26%	98.95%
CHEMBL3922	P50579	Methionine aminopeptidase 2	91.43%	97.28%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.62%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	88.18%	97.79%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	87.54%	95.71%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	87.37%	95.71%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.10%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.38%	89.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.95%	94.33%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.97%	89.50%
CHEMBL5028	O14672	ADAM10	84.95%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.92%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.77%	96.77%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.68%	90.93%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.52%	91.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.44%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.04%	96.90%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.85%	97.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.72%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.71%	100.00%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	82.14%	80.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.10%	86.33%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.69%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.68%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.35%	99.17%

Plants that contains it

• Brucea antidysenterica

Cross-Links

• PubChem: 6439338
• LOTUS: LTS0121684
• wikiData: Q105192398