(15-Acetyloxy-6,10,14-trihydroxy-13,16,17,17-tetramethyl-7-oxahexacyclo[7.6.1.11,4.02,9.02,13.06,16]heptadecan-3-yl) acetate

Details

Top
Internal ID 9ad249be-bf0a-4092-ae1d-e438ea11f2f5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
IUPAC Name (15-acetyloxy-6,10,14-trihydroxy-13,16,17,17-tetramethyl-7-oxahexacyclo[7.6.1.11,4.02,9.02,13.06,16]heptadecan-3-yl) acetate
SMILES (Canonical) CC(=O)OC1C2CC3(C4(C5(C16C4(C2(C)C)C(C(C6(CCC5O)C)O)OC(=O)C)CO3)C)O
SMILES (Isomeric) CC(=O)OC1C2CC3(C4(C5(C16C4(C2(C)C)C(C(C6(CCC5O)C)O)OC(=O)C)CO3)C)O
InChI InChI=1S/C24H34O8/c1-11(25)31-16-13-9-22(29)20(6)21(10-30-22)14(27)7-8-19(5)15(28)17(32-12(2)26)23(20,18(13,3)4)24(16,19)21/h13-17,27-29H,7-10H2,1-6H3
InChI Key NGMFMMAWUVIFEZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C24H34O8
Molecular Weight 450.50 g/mol
Exact Mass 450.22536804 g/mol
Topological Polar Surface Area (TPSA) 123.00 Ų
XlogP 0.90

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (15-Acetyloxy-6,10,14-trihydroxy-13,16,17,17-tetramethyl-7-oxahexacyclo[7.6.1.11,4.02,9.02,13.06,16]heptadecan-3-yl) acetate

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.45% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.60% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.42% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.24% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.99% 97.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 87.80% 89.05%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.27% 96.77%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.97% 92.94%
CHEMBL340 P08684 Cytochrome P450 3A4 84.03% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.77% 82.69%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.73% 89.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.49% 94.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.36% 95.56%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.25% 82.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.86% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.38% 91.07%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.15% 95.50%

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 74425779
LOTUS LTS0079878
wikiData Q105179015