(1S,4R,6R,7E,11R,12S)-14,16-dihydroxy-1,5,5,8-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,6.013,18]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde

Details

Top
Internal ID 6fc7069a-8559-4225-ae6a-8704a192f641
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
IUPAC Name (1S,4R,6R,7E,11R,12S)-14,16-dihydroxy-1,5,5,8-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,6.013,18]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde
SMILES (Canonical) CC1=CC2C(C2(C)C)CCC3(C(CC1)C(C4=C(C(=C(C(=C4O3)C=O)O)C=O)O)CC(C)C)C
SMILES (Isomeric) C/C/1=C\[C@@H]2[C@H](C2(C)C)CC[C@]3([C@H](CC1)[C@@H](C4=C(C(=C(C(=C4O3)C=O)O)C=O)O)CC(C)C)C
InChI InChI=1S/C28H38O5/c1-15(2)11-17-20-8-7-16(3)12-22-21(27(22,4)5)9-10-28(20,6)33-26-19(14-30)24(31)18(13-29)25(32)23(17)26/h12-15,17,20-22,31-32H,7-11H2,1-6H3/b16-12+/t17-,20+,21+,22+,28-/m0/s1
InChI Key AGTXIGWLMDUUMQ-SJIUUTEUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C28H38O5
Molecular Weight 454.60 g/mol
Exact Mass 454.27192431 g/mol
Topological Polar Surface Area (TPSA) 83.80 Ų
XlogP 6.60

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1S,4R,6R,7E,11R,12S)-14,16-dihydroxy-1,5,5,8-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,6.013,18]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.08% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.77% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.32% 91.11%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 91.90% 95.34%
CHEMBL2581 P07339 Cathepsin D 91.29% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.88% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.24% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.75% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.85% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.40% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 85.05% 97.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.94% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 84.55% 94.73%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.16% 93.99%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.09% 96.90%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.85% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.60% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.49% 93.56%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.48% 89.05%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.55% 90.24%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.01% 93.40%

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.
Eucalyptus globulus

Cross-Links

Top
PubChem 15730294
LOTUS LTS0104034
wikiData Q104912043