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Cavernosolide

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 65795149-c702-4f46-8ab2-a2eb79afd4c8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name [(1R,3R,4aR,4bS,6aS,10aS,10bS,12aS)-3-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H40O6/c1-15(28)31-24-16-7-8-21-26(4,12-9-20-25(2,3)10-6-11-27(20,21)5)18(16)14-19(32-24)17-13-22(29)33-23(17)30/h13,16,18-21,23-24,30H,6-12,14H2,1-5H3/t16-,18+,19+,20-,21-,23-,24-,26-,27-/m0/s1
InChI Key RVWQZLJUVIFAOY-UNLPVKMTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H40O6
Molecular Weight 460.60 g/mol
Exact Mass 460.28248899 g/mol
Topological Polar Surface Area (TPSA) 82.10 Ų
XlogP 5.50

Synonyms

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193816-71-6
[(1R,3R,4aR,4bS,6aS,10aS,10bS,12aS)-3-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate
((1R,3R,4aR,4bS,6aS,10aS,10bS,12aS)-3-((2S)-2-hydroxy-5-oxo-2H-furan-3-yl)-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho(2,1-f)isochromen-1-yl) acetate
RefChem:124037
CHEMBL464120
DTXSID40941069
(1R,3R,4aR,4bS,6aS,10aS,10bS,12aS)-3-[(2S)-2-Hydroxy-5-oxo-2,5-dihydrofuran-3-yl]-4b,7,7,10a-tetramethylhexadecahydro-1H-phenanthro[2,1-c]pyran-1-yl acetate
3-(2-Hydroxy-5-oxo-2,5-dihydrofuran-3-yl)-4b,7,7,10a-tetramethylhexadecahydro-1H-phenanthro[2,1-c]pyran-1-yl acetate

2D Structure

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2D Structure of Cavernosolide

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 97.68% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.08% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.75% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.46% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.91% 97.09%
CHEMBL2581 P07339 Cathepsin D 89.73% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.31% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.94% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.14% 95.71%
CHEMBL340 P08684 Cytochrome P450 3A4 86.02% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.31% 95.89%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.74% 96.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.66% 95.56%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.44% 93.04%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.89% 99.23%
CHEMBL5255 O00206 Toll-like receptor 4 80.84% 92.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.47% 86.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 177389
LOTUS LTS0223904
wikiData Q82917842