Angulatin A

Details

• Internal ID: 68a28537-f212-4770-9b85-4bef6e8b02d7
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: [(1S,2S,4S,5R,6S,7S,8S,9S,12R)-4,5-diacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-8-(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
• SMILES (Canonical): CC(C)C(=O)OCC12C(C(CC(C13C(C(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C(C)C)C(O3)(C)C)O)(C)O)OC(=O)C)OC(=O)C
• SMILES (Isomeric): CC(C)C(=O)OC[C@@]12[C@H]([C@H](C[C@]([C@@]13[C@@H]([C@@H]([C@@H]([C@H]2OC(=O)C4=CC=CC=C4)OC(=O)C(C)C)C(O3)(C)C)O)(C)O)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C34H46O13/c1-17(2)28(38)42-16-33-26(44-20(6)36)22(43-19(5)35)15-32(9,41)34(33)25(37)23(31(7,8)47-34)24(45-29(39)18(3)4)27(33)46-30(40)21-13-11-10-12-14-21/h10-14,17-18,22-27,37,41H,15-16H2,1-9H3/t22-,23+,24-,25+,26-,27+,32-,33-,34-/m0/s1
• InChI Key: HAHJPPZGVANYSD-PNVCEFGPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₆O₁₃
• Molecular Weight: 662.70 g/mol
• Exact Mass: 662.29384152 g/mol
• Topological Polar Surface Area (TPSA): 181.00 Ų
• XlogP: 3.00

Synonyms

• HY-N7202
• CS-0105219

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	98.05%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	97.76%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.50%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.30%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.57%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	88.76%	97.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.56%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.21%	95.89%
CHEMBL5028	O14672	ADAM10	85.36%	97.50%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	85.02%	83.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.17%	94.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.95%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.17%	97.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.58%	94.08%
CHEMBL4208	P20618	Proteasome component C5	81.23%	90.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.12%	92.62%
CHEMBL340	P08684	Cytochrome P450 3A4	80.57%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.43%	97.14%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.39%	95.17%
CHEMBL1951	P21397	Monoamine oxidase A	80.25%	91.49%

Plants that contains it

• Celastrus angulata
• Solidago altissima

Cross-Links

• PubChem: 86342462
• LOTUS: LTS0165183
• wikiData: Q105123172