rel-(+)-(1R,4S,10R)-4-hydroxycembra-2E,7E,11Z-trien-20,10-olide

Details

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Internal ID 8549ea94-6dd9-4b7e-8532-7aeb57f0980a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name (4R,5E,7S,10E,13R)-7-hydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one
SMILES (Canonical) CC1=CCCC(C=CC(CCC2=CC(C1)OC2=O)C(C)C)(C)O
SMILES (Isomeric) C/C/1=C\CC[C@](/C=C/[C@H](CCC2=C[C@@H](C1)OC2=O)C(C)C)(C)O
InChI InChI=1S/C20H30O3/c1-14(2)16-7-8-17-13-18(23-19(17)21)12-15(3)6-5-10-20(4,22)11-9-16/h6,9,11,13-14,16,18,22H,5,7-8,10,12H2,1-4H3/b11-9+,15-6+/t16-,18+,20-/m0/s1
InChI Key KLOZYZWTTNSEEN-IBKADNNNSA-N
Popularity 1 reference 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) 46.50 Ų
XlogP 4.10

Synonyms

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rel-(+)-(1R,4S,10R)-4-hydroxycembra-2E,7E,11Z-trien-20,10-olide
CHEMBL1923072
Q27137223
(4R*,5E,7S*,10E,13R*)-7-hydroxy-7,11-dimethyl-4-(propan-2-yl)-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one

2D Structure

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2D Structure of rel-(+)-(1R,4S,10R)-4-hydroxycembra-2E,7E,11Z-trien-20,10-olide

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.19% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.41% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.80% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.53% 91.11%
CHEMBL2581 P07339 Cathepsin D 92.32% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.03% 99.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.35% 96.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.44% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 85.85% 94.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.24% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.82% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.20% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.83% 94.45%
CHEMBL5028 O14672 ADAM10 82.89% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.21% 100.00%
CHEMBL1951 P21397 Monoamine oxidase A 80.86% 91.49%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.57% 100.00%

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.
Croton gratissimus

Cross-Links

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PubChem 46872827
LOTUS LTS0241553
wikiData Q27137223