3-[(2S,3S,7S,8R,13S,14R)-3-hydroxy-1-methyl-14-propan-2-yl-12-azapentacyclo[8.6.0.02,13.03,8.07,12]hexadecan-2-yl]propanoic acid

Details

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Internal ID c66ef7fd-f85d-4f2b-9478-1423b1627607
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 3-[(2S,3S,7S,8R,13S,14R)-3-hydroxy-1-methyl-14-propan-2-yl-12-azapentacyclo[8.6.0.02,13.03,8.07,12]hexadecan-2-yl]propanoic acid
SMILES (Canonical) CC(C)C1CCC2(C3CC4C5CCCC4(C2(C1N5C3)CCC(=O)O)O)C
SMILES (Isomeric) CC(C)[C@H]1CCC2(C3C[C@@H]4[C@@H]5CCC[C@]4([C@@]2([C@H]1N5C3)CCC(=O)O)O)C
InChI InChI=1S/C22H35NO3/c1-13(2)15-6-9-20(3)14-11-16-17-5-4-8-22(16,26)21(20,10-7-18(24)25)19(15)23(17)12-14/h13-17,19,26H,4-12H2,1-3H3,(H,24,25)/t14?,15-,16-,17+,19+,20?,21-,22+/m1/s1
InChI Key XJVXLZXIMBRIAJ-YLYJGRNKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H35NO3
Molecular Weight 361.50 g/mol
Exact Mass 361.26169398 g/mol
Topological Polar Surface Area (TPSA) 60.80 Ų
XlogP 1.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[(2S,3S,7S,8R,13S,14R)-3-hydroxy-1-methyl-14-propan-2-yl-12-azapentacyclo[8.6.0.02,13.03,8.07,12]hexadecan-2-yl]propanoic acid

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 99.71% 83.82%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.34% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.26% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.19% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.07% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.56% 82.69%
CHEMBL221 P23219 Cyclooxygenase-1 89.26% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.00% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.85% 93.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.44% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.27% 95.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.16% 93.56%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.23% 97.50%
CHEMBL4330 Q9NS75 Cysteinyl leukotriene receptor 2 82.46% 98.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.90% 91.11%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.30% 98.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.14% 95.56%

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.
Daphniphyllum pentandrum

Cross-Links

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PubChem 163194597
LOTUS LTS0085093
wikiData Q105329257