(1R,3aR,6R,9E,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,4,6,7,8,11,12,12a-decahydrocyclopenta[11]annulen-5-one

Details

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Internal ID a45cbaf9-12dd-49ab-88df-c84b7e172900
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids
IUPAC Name (1R,3aR,6R,9E,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,4,6,7,8,11,12,12a-decahydrocyclopenta[11]annulen-5-one
SMILES (Canonical) CC1CCC=C(CCC2C(CCC2(CC1=O)C)C(C)(C)O)C
SMILES (Isomeric) C[C@@H]1CC/C=C(/CC[C@H]2[C@@H](CC[C@@]2(CC1=O)C)C(C)(C)O)\C
InChI InChI=1S/C20H34O2/c1-14-7-6-8-15(2)18(21)13-20(5)12-11-16(19(3,4)22)17(20)10-9-14/h7,15-17,22H,6,8-13H2,1-5H3/b14-7+/t15-,16-,17+,20-/m1/s1
InChI Key HPQXZKOVWDKSKC-NPAHFKTCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H34O2
Molecular Weight 306.50 g/mol
Exact Mass 306.255880323 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 4.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,3aR,6R,9E,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,4,6,7,8,11,12,12a-decahydrocyclopenta[11]annulen-5-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 99.56% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.58% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.39% 91.11%
CHEMBL1871 P10275 Androgen Receptor 89.05% 96.43%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.59% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.21% 100.00%
CHEMBL2581 P07339 Cathepsin D 86.91% 98.95%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 86.86% 90.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.69% 96.09%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.40% 93.04%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.33% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.25% 89.00%
CHEMBL4040 P28482 MAP kinase ERK2 84.43% 83.82%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.64% 92.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.45% 99.23%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.55% 96.77%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.08% 93.40%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 80.70% 98.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.00% 95.89%

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.
Barbilophozia lycopodioides

Cross-Links

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PubChem 162939319
LOTUS LTS0106613
wikiData Q105031843