Cyclobuxeine F

Details

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Internal ID b91608ea-6069-4b9b-bc68-55a6e85e885f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name [(1S,3R,4S,6R,7S,8R,16S,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,12-dien-6-yl] acetate
SMILES (Canonical) CC(C1C(CC2(C1(CC=C3C2CC4C5C(=C3)CCC(C5(CO4)C)NC(=O)C6=CC=CC=C6)C)C)OC(=O)C)N(C)C
SMILES (Isomeric) C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3[C@H]2C[C@H]4[C@@H]5C(=C3)CC[C@@H]([C@]5(CO4)C)NC(=O)C6=CC=CC=C6)C)C)OC(=O)C)N(C)C
InChI InChI=1S/C35H48N2O4/c1-21(37(6)7)30-28(41-22(2)38)19-35(5)26-18-27-31-25(17-24(26)15-16-34(30,35)4)13-14-29(33(31,3)20-40-27)36-32(39)23-11-9-8-10-12-23/h8-12,15,17,21,26-31H,13-14,16,18-20H2,1-7H3,(H,36,39)/t21-,26+,27-,28+,29-,30-,31-,33+,34+,35-/m0/s1
InChI Key VPLQJQHDLIDIFV-IVCHFRTESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C35H48N2O4
Molecular Weight 560.80 g/mol
Exact Mass 560.36140802 g/mol
Topological Polar Surface Area (TPSA) 67.90 Ų
XlogP 5.10

Synonyms

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CHEMBL508560

2D Structure

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2D Structure of Cyclobuxeine F

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.14% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 96.69% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.68% 91.11%
CHEMBL2581 P07339 Cathepsin D 92.46% 98.95%
CHEMBL5028 O14672 ADAM10 92.22% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.28% 95.56%
CHEMBL1914 P06276 Butyrylcholinesterase 91.07% 95.00%
CHEMBL226 P30542 Adenosine A1 receptor 91.01% 95.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.03% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 89.63% 91.19%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 88.94% 94.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.52% 97.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.37% 94.62%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 87.99% 89.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.40% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.32% 97.14%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 85.20% 89.44%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.08% 96.47%
CHEMBL205 P00918 Carbonic anhydrase II 84.21% 98.44%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.02% 95.71%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.56% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.30% 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.
Buxus balearica

Cross-Links

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PubChem 10370577
LOTUS LTS0248827
wikiData Q104888266