(1R,2R,4S,5S,9R,10S,13S,16R)-2,16-dihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-dione

Details

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Internal ID 739dd61d-2b8d-4f88-ad1d-f2cff4876079
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
IUPAC Name (1R,2R,4S,5S,9R,10S,13S,16R)-2,16-dihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-dione
SMILES (Canonical) CC12CCC(=O)C(C1CC(C34C2CCC(C3O)C(=C)C4=O)O)(C)CO
SMILES (Isomeric) C[C@@]12CCC(=O)[C@]([C@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)C4=O)O)(C)CO
InChI InChI=1S/C20H28O5/c1-10-11-4-5-12-18(2)7-6-14(22)19(3,9-21)13(18)8-15(23)20(12,16(10)24)17(11)25/h11-13,15,17,21,23,25H,1,4-9H2,2-3H3/t11-,12-,13-,15+,17+,18-,19+,20-/m0/s1
InChI Key UNAZBQRCZDDMIQ-IYXPMPNDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H28O5
Molecular Weight 348.40 g/mol
Exact Mass 348.19367399 g/mol
Topological Polar Surface Area (TPSA) 94.80 Ų
XlogP 1.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2R,4S,5S,9R,10S,13S,16R)-2,16-dihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-dione

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 97.13% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.63% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.65% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.04% 96.38%
CHEMBL2581 P07339 Cathepsin D 87.87% 98.95%
CHEMBL299 P17252 Protein kinase C alpha 85.31% 98.03%
CHEMBL1937 Q92769 Histone deacetylase 2 84.85% 94.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.81% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.41% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 83.90% 97.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.01% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 82.94% 83.82%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.65% 96.61%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.58% 82.69%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.00% 96.09%

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.
Isodon excisoides

Cross-Links

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PubChem 11371473
LOTUS LTS0180227
wikiData Q105275882