20-Deacetyltaxuspine X

Details

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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

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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

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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

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2D Structure of 20-Deacetyltaxuspine X

3D Structure

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ADMET Properties (via admetSAR 2)

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

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Taxus canadensis

Cross-Links

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PubChem 10771181
LOTUS LTS0086749
wikiData Q104996539