[(2R,2'R,4aS,6R,7S,9S,10S,10aS)-6,10-dihydroxy-2,2',4a-trimethyl-1-methylidene-5,8-dioxospiro[3,4,6,9,10,10a-hexahydro-2H-phenanthrene-7,1'-cyclopropane]-9-yl] formate

Details

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Internal ID 562b4b9c-08d4-4dae-908d-bc7526596062
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name [(2R,2'R,4aS,6R,7S,9S,10S,10aS)-6,10-dihydroxy-2,2',4a-trimethyl-1-methylidene-5,8-dioxospiro[3,4,6,9,10,10a-hexahydro-2H-phenanthrene-7,1'-cyclopropane]-9-yl] formate
SMILES (Canonical) CC1CCC2(C(C1=C)C(C(C3=C2C(=O)C(C4(C3=O)CC4C)O)OC=O)O)C
SMILES (Isomeric) C[C@@H]1CC[C@]2([C@H](C1=C)[C@@H]([C@H](C3=C2C(=O)[C@@H]([C@]4(C3=O)C[C@H]4C)O)OC=O)O)C
InChI InChI=1S/C21H26O6/c1-9-5-6-20(4)13(11(9)3)15(23)17(27-8-22)12-14(20)16(24)19(26)21(18(12)25)7-10(21)2/h8-10,13,15,17,19,23,26H,3,5-7H2,1-2,4H3/t9-,10-,13-,15+,17+,19+,20+,21-/m1/s1
InChI Key CLRLJFDKOFWCHB-PVLKTHLBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H26O6
Molecular Weight 374.40 g/mol
Exact Mass 374.17293854 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 1.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,2'R,4aS,6R,7S,9S,10S,10aS)-6,10-dihydroxy-2,2',4a-trimethyl-1-methylidene-5,8-dioxospiro[3,4,6,9,10,10a-hexahydro-2H-phenanthrene-7,1'-cyclopropane]-9-yl] formate

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.46% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.42% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 92.46% 94.75%
CHEMBL2581 P07339 Cathepsin D 91.06% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.03% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.86% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.61% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 89.46% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.58% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.57% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.67% 91.24%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.90% 94.45%
CHEMBL1902 P62942 FK506-binding protein 1A 85.03% 97.05%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.84% 91.07%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.28% 91.03%
CHEMBL1871 P10275 Androgen Receptor 83.60% 96.43%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.21% 97.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.76% 93.03%
CHEMBL1951 P21397 Monoamine oxidase A 80.45% 91.49%

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.
Plectranthus punctatus subsp. edulis

Cross-Links

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PubChem 13894278
LOTUS LTS0208959
wikiData Q104963858