(1R,2Z,4S,6Z,10E,14S)-4-hydroxy-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-triene-3-carboxylic acid

Details

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Internal ID 562ed20d-158e-4334-ac73-6ad50abe2082
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids
IUPAC Name (1R,2Z,4S,6Z,10E,14S)-4-hydroxy-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-triene-3-carboxylic acid
SMILES (Canonical) CC1=CCCC(=CCC(C(=CC2C(C2(C)C)CC1)C(=O)O)O)C
SMILES (Isomeric) C/C/1=C\CC/C(=C\C[C@@H](/C(=C/[C@@H]2[C@@H](C2(C)C)CC1)/C(=O)O)O)/C
InChI InChI=1S/C20H30O3/c1-13-6-5-7-14(2)9-11-18(21)15(19(22)23)12-17-16(10-8-13)20(17,3)4/h6,9,12,16-18,21H,5,7-8,10-11H2,1-4H3,(H,22,23)/b13-6+,14-9-,15-12-/t16-,17+,18-/m0/s1
InChI Key KKLGUSXHEBWCLC-VPUKRSASSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H30O3
Molecular Weight 318.40 g/mol
Exact Mass 318.21949481 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 4.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2Z,4S,6Z,10E,14S)-4-hydroxy-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-triene-3-carboxylic 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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.18% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 92.05% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.93% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.71% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.45% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.91% 93.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.77% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.75% 93.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.24% 94.45%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 80.92% 88.84%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.53% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.46% 86.33%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.35% 94.08%
CHEMBL2581 P07339 Cathepsin D 80.31% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.00% 93.56%

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.
Euphorbia ebracteolata

Cross-Links

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PubChem 163016509
LOTUS LTS0111063
wikiData Q105142237