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Corymbolone

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 7801efae-2df2-4a31-b4a3-a873a3502c5d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
IUPAC Name (4S,4aR,6R,8aR)-4a-hydroxy-4,8a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
SMILES (Canonical) CC1CCC(=O)C2(C1(CC(CC2)C(=C)C)O)C
SMILES (Isomeric) C[C@H]1CCC(=O)[C@]2([C@]1(C[C@@H](CC2)C(=C)C)O)C
InChI InChI=1S/C15H24O2/c1-10(2)12-7-8-14(4)13(16)6-5-11(3)15(14,17)9-12/h11-12,17H,1,5-9H2,2-4H3/t11-,12+,14-,15+/m0/s1
InChI Key BMGSSZITOGSORO-MYZSUADSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H24O2
Molecular Weight 236.35 g/mol
Exact Mass 236.177630004 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 3.00

Synonyms

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97094-19-4
SCHEMBL21093618
CHEBI:65659
DTXSID40242700
Q27134139
(4S,4aR,6R,8aR)-4a-hydroxy-4,8a-dimethyl-6-(prop-1-en-2-yl)octahydronaphthalen-1(2H)-one

2D Structure

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2D Structure of Corymbolone

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 98.68% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.51% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.30% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.86% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.81% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.24% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.61% 85.14%
CHEMBL1871 P10275 Androgen Receptor 84.44% 96.43%
CHEMBL2581 P07339 Cathepsin D 84.22% 98.95%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.66% 93.04%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.09% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.40% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 80.84% 91.19%
CHEMBL1937 Q92769 Histone deacetylase 2 80.55% 94.75%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 80.13% 85.30%

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.
Cyperus articulatus

Cross-Links

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PubChem 178931
LOTUS LTS0132873
wikiData Q27134139