[(1R,4S,5S,6R,9S,10S,13R,16S)-16-acetyloxy-6-hydroxy-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl acetate

Details

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Internal ID 7454570d-4178-4ef7-8e37-fa8a5de0972b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name [(1R,4S,5S,6R,9S,10S,13R,16S)-16-acetyloxy-6-hydroxy-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl acetate
SMILES (Canonical) CC(=O)OCC1(C2CCC34C=CC(C3OC(=O)C)(CCC4C2(CCC1O)C)C)C
SMILES (Isomeric) CC(=O)OC[C@@]1([C@H]2CC[C@]34C=C[C@]([C@@H]3OC(=O)C)(CC[C@H]4[C@@]2(CC[C@H]1O)C)C)C
InChI InChI=1S/C24H36O5/c1-15(25)28-14-23(5)17-7-11-24-13-12-21(3,20(24)29-16(2)26)9-6-18(24)22(17,4)10-8-19(23)27/h12-13,17-20,27H,6-11,14H2,1-5H3/t17-,18-,19+,20-,21+,22+,23+,24+/m0/s1
InChI Key KWJSKWFRGFBDDC-TYZKUDCASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H36O5
Molecular Weight 404.50 g/mol
Exact Mass 404.25627424 g/mol
Topological Polar Surface Area (TPSA) 72.80 Ų
XlogP 4.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,4S,5S,6R,9S,10S,13R,16S)-16-acetyloxy-6-hydroxy-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl acetate

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
CHEMBL4040 P28482 MAP kinase ERK2 97.24% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.60% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 93.12% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.21% 94.45%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 89.44% 91.65%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.08% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.48% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.19% 100.00%
CHEMBL5028 O14672 ADAM10 84.37% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.35% 95.89%
CHEMBL204 P00734 Thrombin 82.88% 96.01%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.76% 89.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.48% 94.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.69% 91.11%

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.
Sideritis pusilla

Cross-Links

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PubChem 162968414
LOTUS LTS0090639
wikiData Q105146984