9-Deacetyltaxinine E

Details

Top
Internal ID c1d20ece-2946-4401-93da-7aa0ae35717d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
IUPAC Name [(1R,2R,3R,5S,8R,9R,10R,13S)-2,10,13-triacetyloxy-9-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
SMILES (Canonical) CC1=C2C(C(C3(CCC(C(=C)C3C(C(C2(C)C)CC1OC(=O)C)OC(=O)C)OC(=O)C=CC4=CC=CC=C4)C)O)OC(=O)C
SMILES (Isomeric) CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)O)OC(=O)C
InChI InChI=1S/C35H44O9/c1-19-26(44-28(39)15-14-24-12-10-9-11-13-24)16-17-35(8)30(19)31(42-22(4)37)25-18-27(41-21(3)36)20(2)29(34(25,6)7)32(33(35)40)43-23(5)38/h9-15,25-27,30-33,40H,1,16-18H2,2-8H3/b15-14+/t25-,26-,27-,30-,31+,32+,33-,35+/m0/s1
InChI Key MNKBCBWUAFDXSP-JVJUJCKXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C35H44O9
Molecular Weight 608.70 g/mol
Exact Mass 608.29853298 g/mol
Topological Polar Surface Area (TPSA) 125.00 Ų
XlogP 4.10

Synonyms

Top
9-Deacetyltaxinine E
[(1R,2R,3R,5S,8R,9R,10R,13S)-2,10,13-Triacetyloxy-9-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
AKOS040761290

2D Structure

Top
2D Structure of 9-Deacetyltaxinine E

3D Structure

Top

ADMET Properties (via admetSAR 2)

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

Targets

Top

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
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 98.77% 94.62%
CHEMBL221 P23219 Cyclooxygenase-1 97.61% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.38% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.29% 86.33%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 94.79% 94.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.74% 91.11%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 93.37% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.65% 95.56%
CHEMBL5028 O14672 ADAM10 89.27% 97.50%
CHEMBL4040 P28482 MAP kinase ERK2 89.26% 83.82%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.60% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.72% 89.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.64% 93.99%
CHEMBL2581 P07339 Cathepsin D 85.09% 98.95%
CHEMBL3524 P56524 Histone deacetylase 4 82.85% 92.97%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 81.69% 89.44%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.89% 93.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.50% 100.00%

Plants that contains it

Top
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

Top
PubChem 10507927
LOTUS LTS0223483
wikiData Q105168417