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[(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R,13'S)-2',10',13'-triacetyloxy-9'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] (Z)-3-phenylprop-2-enoate

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 40e84815-8a55-4fbb-bdf3-aefca0b4590f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
IUPAC Name [(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R,13'S)-2',10',13'-triacetyloxy-9'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] (Z)-3-phenylprop-2-enoate
SMILES (Canonical) CC1=C2C(C(C3(CCC(C4(C3C(C(C2(C)C)CC1OC(=O)C)OC(=O)C)CO4)OC(=O)C=CC5=CC=CC=C5)C)O)OC(=O)C
SMILES (Isomeric) CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H]([C@@]4([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)CO4)OC(=O)/C=C\C5=CC=CC=C5)C)O)OC(=O)C
InChI InChI=1S/C35H44O10/c1-19-25(42-20(2)36)17-24-29(43-21(3)37)31-34(7,32(40)30(44-22(4)38)28(19)33(24,5)6)16-15-26(35(31)18-41-35)45-27(39)14-13-23-11-9-8-10-12-23/h8-14,24-26,29-32,40H,15-18H2,1-7H3/b14-13-/t24-,25-,26-,29+,30+,31-,32-,34+,35+/m0/s1
InChI Key NAZLSPYUXIUGSY-HEPCLBCDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H44O10
Molecular Weight 624.70 g/mol
Exact Mass 624.29344760 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 3.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R,13'S)-2',10',13'-triacetyloxy-9'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] (Z)-3-phenylprop-2-enoate

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
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 97.47% 94.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.30% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.98% 86.33%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 95.86% 94.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.25% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.15% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.22% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 92.22% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.06% 89.00%
CHEMBL5028 O14672 ADAM10 90.89% 97.50%
CHEMBL221 P23219 Cyclooxygenase-1 90.79% 90.17%
CHEMBL2581 P07339 Cathepsin D 87.81% 98.95%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 85.99% 94.23%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 85.20% 81.11%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 85.18% 89.44%
CHEMBL5805 Q9NR97 Toll-like receptor 8 82.68% 96.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.65% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.21% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.19% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.03% 92.62%

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.
Prumnopitys andina

Cross-Links

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PubChem 163194140
LOTUS LTS0050023
wikiData Q105176662