20-Deacetyltaxuspine X

Details

• Internal ID: 6fd3c952-75c4-4307-a029-eb11fb802d77
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
• IUPAC Name: [(1R,2S,3E,5S,7S,8Z,10R,13S)-2,7,9,10,13-pentaacetyloxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] (E)-3-phenylprop-2-enoate
• SMILES (Canonical): CC1=C2C(C(=C(C(CC(C(=CC(C(C2(C)C)CC1OC(=O)C)OC(=O)C)CO)OC(=O)C=CC3=CC=CC=C3)OC(=O)C)C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): CC1=C2[C@H](/C(=C(/[C@H](C[C@@H](/C(=C/[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)/CO)OC(=O)/C=C/C3=CC=CC=C3)OC(=O)C)\C)/OC(=O)C)OC(=O)C
• InChI: InChI=1S/C39H48O13/c1-21-31(47-23(3)41)18-30-34(49-25(5)43)17-29(20-40)33(52-35(46)16-15-28-13-11-10-12-14-28)19-32(48-24(4)42)22(2)37(50-26(6)44)38(51-27(7)45)36(21)39(30,8)9/h10-17,30-34,38,40H,18-20H2,1-9H3/b16-15+,29-17+,37-22-/t30-,31-,32-,33-,34-,38+/m0/s1
• InChI Key: FKDZVYSKSQDUKG-IRKKXACWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₄₈O₁₃
• Molecular Weight: 724.80 g/mol
• Exact Mass: 724.30949158 g/mol
• Topological Polar Surface Area (TPSA): 178.00 Ų
• XlogP: 2.60

Synonyms

• 20-Deacetyltaxuspine X
• [(1R,2S,3E,5S,7S,8Z,10R,13S)-2,7,9,10,13-pentaacetyloxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] (E)-3-phenylprop-2-enoate
• AKOS040761019

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	98.00%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.23%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.85%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	95.88%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.82%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.82%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.26%	96.00%
CHEMBL2581	P07339	Cathepsin D	88.38%	98.95%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.05%	91.71%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.75%	94.08%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.83%	93.00%
CHEMBL5028	O14672	ADAM10	85.75%	97.50%
CHEMBL2996	Q05655	Protein kinase C delta	82.87%	97.79%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.51%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.36%	96.95%
CHEMBL221	P23219	Cyclooxygenase-1	82.09%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	80.23%	91.19%

Plants that contains it

• Taxus canadensis

Cross-Links

• PubChem: 10771181
• LOTUS: LTS0086749
• wikiData: Q104996539