Xylogranatin A

Details

• Internal ID: c06d9108-19e1-4bab-9284-d30916fe6434
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [(4R,4aR,6aR,9S,11R,11aR,12R,12aR)-12-acetyloxy-4-(furan-3-yl)-6a,12a-dihydroxy-9-(2-methoxy-2-oxoethyl)-4a,8,10,10-tetramethyl-2-oxo-5,6,9,11,11a,12-hexahydro-4H-pyrano[4,3-a]xanthen-11-yl] (E)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1C2C(C3(C4=CC(=O)OC(C4(CCC3(OC2=C(C(C1(C)C)CC(=O)OC)C)O)C)C5=COC=C5)O)OC(=O)C
• SMILES (Isomeric): C/C=C(\C)/C(=O)O[C@@H]1[C@@H]2[C@H]([C@@]3(C4=CC(=O)O[C@H]([C@@]4(CC[C@]3(OC2=C([C@H](C1(C)C)CC(=O)OC)C)O)C)C5=COC=C5)O)OC(=O)C
• InChI: InChI=1S/C34H42O12/c1-9-17(2)30(38)45-28-25-26(18(3)21(31(28,5)6)14-23(36)41-8)46-33(39)12-11-32(7)22(34(33,40)29(25)43-19(4)35)15-24(37)44-27(32)20-10-13-42-16-20/h9-10,13,15-16,21,25,27-29,39-40H,11-12,14H2,1-8H3/b17-9+/t21-,25-,27+,28-,29-,32-,33-,34-/m1/s1
• InChI Key: PERCWOXLOHUPKZ-CLMWQHSRSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₂O₁₂
• Molecular Weight: 642.70 g/mol
• Exact Mass: 642.26762677 g/mol
• Topological Polar Surface Area (TPSA): 168.00 Ų
• XlogP: 2.20

Synonyms

• [(4R,4aR,6aR,9S,11R,11aR,12R,12aR)-12-acetyloxy-4-(furan-3-yl)-6a,12a-dihydroxy-9-(2-methoxy-2-oxoethyl)-4a,8,10,10-tetramethyl-2-oxo-5,6,9,11,11a,12-hexahydro-4H-pyrano[4,3-a]xanthen-11-yl] (E)-2-methylbut-2-enoate

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.34%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.89%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.55%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.62%	94.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	89.57%	85.30%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.12%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.60%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.21%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.05%	95.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.96%	93.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.51%	91.24%
CHEMBL221	P23219	Cyclooxygenase-1	86.45%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.42%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.12%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	84.75%	91.19%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	84.59%	81.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.28%	94.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.96%	91.07%
CHEMBL4208	P20618	Proteasome component C5	81.51%	90.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.69%	95.71%

Plants that contains it

• Xylocarpus granatum

Cross-Links

• PubChem: 16091090
• LOTUS: LTS0074085
• wikiData: Q104401661