PlantaeDB Logo
Login Sign-up

Callophycoic acid B

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

Top
Internal ID 5464dcef-76b7-49e8-92aa-1b2443caa8eb
Taxonomy Organoheterocyclic compounds > Benzoxepines
IUPAC Name (9S,10S,10aR)-9-bromo-10-[(3E)-4,8-dimethylnona-3,7-dienyl]-10-methyl-8,9,10a,11-tetrahydro-7H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILES (Canonical) CC(=CCCC(=CCCC1(C(CCC2=COC3=C(CC21)C=C(C=C3)C(=O)O)Br)C)C)C
SMILES (Isomeric) CC(=CCC/C(=C/CC[C@@]1([C@H](CCC2=COC3=C(C[C@H]21)C=C(C=C3)C(=O)O)Br)C)/C)C
InChI InChI=1S/C27H35BrO3/c1-18(2)7-5-8-19(3)9-6-14-27(4)23-16-22-15-20(26(29)30)10-12-24(22)31-17-21(23)11-13-25(27)28/h7,9-10,12,15,17,23,25H,5-6,8,11,13-14,16H2,1-4H3,(H,29,30)/b19-9+/t23-,25+,27+/m1/s1
InChI Key QVXPDENFBGGWAY-FXSXARLRSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C27H35BrO3
Molecular Weight 487.50 g/mol
Exact Mass 486.17696 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 7.50

Synonyms

Top
(9S,10S,10aR)-9-bromo-10-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-10-methyl-7,8,9,10,10a,11-hexahydrodibenzo[b,e]oxepine-2-carboxylic acid
CHEBI:65558
Q27134011
(9S,10S,10aR)-9-bromo-10-[(3E)-4,8-dimethylnona-3,7-dienyl]-10-methyl-8,9,10a,11-tetrahydro-7H-benzo[c][1]benzoxepine-2-carboxylic acid

2D Structure

Top
2D Structure of Callophycoic acid B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

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 95.55% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.87% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.95% 99.17%
CHEMBL2581 P07339 Cathepsin D 93.61% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.94% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.64% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.02% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.52% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 87.60% 91.19%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 86.03% 92.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.66% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 85.51% 94.73%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.15% 90.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.21% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.36% 99.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.19% 95.89%

Plants that contains it

Top
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.
There are no matching plants.

Cross-Links

Top
PubChem 23584201
LOTUS LTS0129259
wikiData Q27134011