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Cyclovirobuxine

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 341bb99c-4579-4588-89ed-d5dc6fe33d0c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1S,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-tetramethyl-6-(methylamino)-15-[(1S)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H46N2O/c1-16(27-6)21-17(29)14-24(5)19-9-8-18-22(2,3)20(28-7)10-11-25(18)15-26(19,25)13-12-23(21,24)4/h16-21,27-29H,8-15H2,1-7H3/t16-,17+,18-,19-,20-,21-,23+,24-,25+,26-/m0/s1
InChI Key GMNAPBAUIVITMI-ABNIRSKTSA-N
Popularity 71 references in papers

Physical and Chemical Properties

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Molecular Formula C26H46N2O
Molecular Weight 402.70 g/mol
Exact Mass 402.361014095 g/mol
Topological Polar Surface Area (TPSA) 44.30 Ų
XlogP 5.90

Synonyms

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Cyclovirobuxine
860-79-7
Cyclovirobuxin D
Bebuxine
CVB-D
NSC 91722
NSC-91722
(1S,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-tetramethyl-6-(methylamino)-15-[(1S)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol
51GY352868
(1R,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-Tetramethyl-6-(methylamino)-15-[(1S)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Cyclovirobuxine

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
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 95.97% 95.58%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 94.65% 83.57%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.70% 96.09%
CHEMBL268 P43235 Cathepsin K 92.25% 96.85%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.67% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.49% 91.11%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.34% 92.86%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.27% 92.88%
CHEMBL299 P17252 Protein kinase C alpha 89.10% 98.03%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.93% 96.38%
CHEMBL284 P27487 Dipeptidyl peptidase IV 88.81% 95.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.28% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 87.93% 90.17%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.89% 91.03%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 87.73% 95.42%
CHEMBL3837 P07711 Cathepsin L 86.51% 96.61%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.63% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.52% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.33% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.12% 94.45%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 83.87% 94.78%
CHEMBL237 P41145 Kappa opioid receptor 83.67% 98.10%
CHEMBL222 P23975 Norepinephrine transporter 82.44% 96.06%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.99% 96.61%
CHEMBL3055 P50613 Cyclin-dependent kinase 7 81.68% 81.88%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.63% 96.77%
CHEMBL2996 Q05655 Protein kinase C delta 81.45% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.41% 100.00%
CHEMBL2581 P07339 Cathepsin D 81.33% 98.95%
CHEMBL2094128 P24941 Cyclin-dependent kinase 2/cyclin A 80.75% 97.25%

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.
Buxus microphylla
Buxus sempervirens

Cross-Links

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PubChem 260439
LOTUS LTS0162724
wikiData Q27260897