PlantaeDB Logo
Login Sign-up

Taxuspine E

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

Top
Internal ID 4ba51230-d0d5-4590-9f34-20ceb3144b78
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
IUPAC Name [(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,9-diacetyloxy-1,11,12,15-tetrahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H40O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,25(36)23(35)22(15)28(31,4)5)20(40-16(2)32)12-21-30(24,14-39-21)42-17(3)33/h7-11,19-21,23-26,34-36,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,25-,26-,29+,30-,31+/m0/s1
InChI Key YCZNPMNCGXIWNH-UFJLMRSISA-N
Popularity 4 references in papers

Physical and Chemical Properties

Top
Molecular Formula C31H40O11
Molecular Weight 588.60 g/mol
Exact Mass 588.25706209 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 0.50

Synonyms

Top
((1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,9-diacetyloxy-1,11,12,15-tetrahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo(11.3.1.03,10.04,7)heptadec-13-en-2-yl) benzoate
(1R,2S,3R,4R,7S,9S,10R,11S,12S,15S)-4,9-Bis(acetyloxy)-1,11,12,15-tetrahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo(11.3.1.0,.0,)heptadec-13-en-2-yl benzoic acid
(1R,2S,3R,4R,7S,9S,10R,11S,12S,15S)-4,9-Bis(acetyloxy)-1,11,12,15-tetrahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0,.0,]heptadec-13-en-2-yl benzoic acid
[(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,9-diacetyloxy-1,11,12,15-tetrahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
RefChem:187601
165074-73-7
CHEMBL464306

2D Structure

Top
2D Structure of Taxuspine 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
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.33% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.72% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.10% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 94.48% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.82% 95.56%
CHEMBL3492 P49721 Proteasome Macropain subunit 90.88% 90.24%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 90.77% 81.11%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.87% 95.50%
CHEMBL5028 O14672 ADAM10 89.57% 97.50%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.98% 94.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.30% 97.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.21% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.84% 99.23%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 86.59% 89.44%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.56% 97.09%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 86.52% 87.67%
CHEMBL4208 P20618 Proteasome component C5 85.59% 90.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 85.51% 83.00%
CHEMBL340 P08684 Cytochrome P450 3A4 84.86% 91.19%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.28% 94.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.72% 89.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.51% 82.69%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.35% 91.07%

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 cuspidata

Cross-Links

Top
PubChem 5321747
NPASS NPC38696
ChEMBL CHEMBL464306
LOTUS LTS0057073
wikiData Q105346618