(1S,5S,8Z,11S,14S)-8-(hydroxymethyl)-14,15,15-trimethyl-4-methylidenebicyclo[9.3.1]pentadec-8-ene-5,14-diol

Details

Top
Internal ID 8064a47f-29fd-4689-8873-0dd929465283
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (1S,5S,8Z,11S,14S)-8-(hydroxymethyl)-14,15,15-trimethyl-4-methylidenebicyclo[9.3.1]pentadec-8-ene-5,14-diol
SMILES (Canonical) CC1(C2CCC(C1CCC(=C)C(CCC(=CC2)CO)O)(C)O)C
SMILES (Isomeric) C[C@@]1(CC[C@H]2C/C=C(/CC[C@@H](C(=C)CC[C@H]1C2(C)C)O)\CO)O
InChI InChI=1S/C20H34O3/c1-14-5-10-18-19(2,3)16(11-12-20(18,4)23)8-6-15(13-21)7-9-17(14)22/h6,16-18,21-23H,1,5,7-13H2,2-4H3/b15-6-/t16-,17+,18+,20+/m1/s1
InChI Key AYCZTNTTWJFUGW-HMSPIACESA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C20H34O3
Molecular Weight 322.50 g/mol
Exact Mass 322.25079494 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 2.40

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1S,5S,8Z,11S,14S)-8-(hydroxymethyl)-14,15,15-trimethyl-4-methylidenebicyclo[9.3.1]pentadec-8-ene-5,14-diol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

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 96.22% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.41% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 95.28% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.86% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.84% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.52% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.12% 97.09%
CHEMBL2581 P07339 Cathepsin D 85.51% 98.95%
CHEMBL1977 P11473 Vitamin D receptor 84.54% 99.43%
CHEMBL1937 Q92769 Histone deacetylase 2 83.28% 94.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.60% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.11% 94.45%

Plants that contains it

Top
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.
Bursera suntui

Cross-Links

Top
PubChem 102031323
LOTUS LTS0064108
wikiData Q104920981