(3R,3aR,8aS,9aR)-Decahydro-3,8a-dimethyl-5-methylenenaphtho[2,3-b]furan-2(3H)-one

Details

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Internal ID ec29f66a-fa4f-436d-9d42-a52687a383f4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives
IUPAC Name (3R,3aR,4aR,8aS,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
SMILES (Canonical) CC1C2CC3C(=C)CCCC3(CC2OC1=O)C
SMILES (Isomeric) C[C@@H]1[C@H]2C[C@@H]3C(=C)CCC[C@]3(C[C@H]2OC1=O)C
InChI InChI=1S/C15H22O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h10-13H,1,4-8H2,2-3H3/t10-,11-,12-,13-,15+/m1/s1
InChI Key YYJRTJYCOMIDIC-HVNMYJMUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C15H22O2
Molecular Weight 234.33 g/mol
Exact Mass 234.161979940 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 3.50

Synonyms

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DTXSID201132375
66964-61-2
(3R,3aR,8aS,9aR)-Decahydro-3,8a-dimethyl-5-methylenenaphtho[2,3-b]furan-2(3H)-one

2D Structure

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2D Structure of (3R,3aR,8aS,9aR)-Decahydro-3,8a-dimethyl-5-methylenenaphtho[2,3-b]furan-2(3H)-one

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 97.26% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.55% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.33% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.08% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.16% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.88% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.45% 99.23%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.07% 96.00%
CHEMBL259 P32245 Melanocortin receptor 4 81.32% 95.38%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.65% 96.38%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.17% 92.94%

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.
Callitris columellaris

Cross-Links

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PubChem 13769923
LOTUS LTS0023998
wikiData Q105368681