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

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 baba5ee6-c8cd-4ab4-a6ff-39e718a703fc
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',9',13'-triacetyloxy-10'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] (3R)-3-(dimethylamino)-3-phenylpropanoate
SMILES (Canonical) CC1=C2C(C(C3(CCC(C4(C3C(C(C2(C)C)CC1OC(=O)C)OC(=O)C)CO4)OC(=O)CC(C5=CC=CC=C5)N(C)C)C)OC(=O)C)O
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@H](C5=CC=CC=C5)N(C)C)C)OC(=O)C)O
InChI InChI=1S/C37H51NO10/c1-20-27(45-21(2)39)17-25-32(46-22(3)40)33-36(7,34(47-23(4)41)31(43)30(20)35(25,5)6)16-15-28(37(33)19-44-37)48-29(42)18-26(38(8)9)24-13-11-10-12-14-24/h10-14,25-28,31-34,43H,15-19H2,1-9H3/t25-,26+,27-,28-,31+,32+,33-,34-,36+,37+/m0/s1
InChI Key LXAYMJMHDMSCLZ-IEXCIOQWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H51NO10
Molecular Weight 669.80 g/mol
Exact Mass 669.35129682 g/mol
Topological Polar Surface Area (TPSA) 141.00 Ų
XlogP 3.00

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

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.21% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 96.99% 90.17%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 96.77% 94.62%
CHEMBL2581 P07339 Cathepsin D 95.08% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.40% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.27% 95.56%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 93.08% 94.08%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.40% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 89.90% 91.19%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 89.62% 89.44%
CHEMBL5028 O14672 ADAM10 89.03% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.68% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.50% 93.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.76% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.68% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.43% 95.89%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.80% 94.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.00% 96.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.03% 96.47%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.57% 99.23%

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 162909537
LOTUS LTS0085746
wikiData Q105158731