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[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10.0^{4,7]heptadec-13-en-2-yl] benzoate

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

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Internal ID 65ada658-2dc6-402f-8ceb-4b91584ea540
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
IUPAC Name (4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl) benzoate
SMILES (Canonical) CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C
SMILES (Isomeric) CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C
InChI InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3
InChI Key OVMSOCFBDVBLFW-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H38O11
Molecular Weight 586.60 g/mol
Exact Mass 586.24141202 g/mol
Topological Polar Surface Area (TPSA) 166.00 Ų
XlogP 1.20

Synonyms

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LS-15311
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10.0^{4,7]heptadec-13-en-2-yl] benzoate

2D Structure

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2D Structure of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10.0^{4,7]heptadec-13-en-2-yl] benzoate

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
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.84% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 96.77% 90.17%
CHEMBL2581 P07339 Cathepsin D 96.54% 98.95%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 94.62% 81.11%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 94.17% 87.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.40% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.35% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.19% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 92.25% 91.49%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.49% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.66% 97.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.15% 94.62%
CHEMBL5028 O14672 ADAM10 88.91% 97.50%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 88.11% 83.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.42% 99.23%
CHEMBL4208 P20618 Proteasome component C5 85.94% 90.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.51% 91.19%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 85.49% 89.44%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 83.51% 92.67%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.48% 82.69%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.28% 97.14%
CHEMBL3492 P49721 Proteasome Macropain subunit 82.24% 90.24%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.22% 94.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.79% 89.00%

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 baccata

Cross-Links

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PubChem 4357887
LOTUS LTS0205194
wikiData Q105200844