7-Hydroxy-2,2,4,4,10,10,12,12-octamethyl-6-(2-methylpropanoyl)-8,14-di(propan-2-yl)-8,14-dihydrochromeno[2,3-a]xanthene-1,3,9,11-tetrone

Details

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Internal ID a17257b8-1c3a-46de-8168-4347d3986c6c
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
IUPAC Name 7-hydroxy-2,2,4,4,10,10,12,12-octamethyl-6-(2-methylpropanoyl)-8,14-di(propan-2-yl)-8,14-dihydrochromeno[2,3-a]xanthene-1,3,9,11-tetrone
SMILES (Canonical) CC(C)C1C2=C(C(=C3C(=C2OC4=C1C(=O)C(C(=O)C4(C)C)(C)C)C(C5=C(O3)C(C(=O)C(C5=O)(C)C)(C)C)C(C)C)C(=O)C(C)C)O
SMILES (Isomeric) CC(C)C1C2=C(C(=C3C(=C2OC4=C1C(=O)C(C(=O)C4(C)C)(C)C)C(C5=C(O3)C(C(=O)C(C5=O)(C)C)(C)C)C(C)C)C(=O)C(C)C)O
InChI InChI=1S/C38H48O8/c1-15(2)18-20-26(40)24(25(39)17(5)6)28-21(27(20)45-31-22(18)29(41)35(7,8)33(43)37(31,11)12)19(16(3)4)23-30(42)36(9,10)34(44)38(13,14)32(23)46-28/h15-19,40H,1-14H3
InChI Key JQOOCQQOCBSNIP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H48O8
Molecular Weight 632.80 g/mol
Exact Mass 632.33491849 g/mol
Topological Polar Surface Area (TPSA) 124.00 Ų
XlogP 7.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-Hydroxy-2,2,4,4,10,10,12,12-octamethyl-6-(2-methylpropanoyl)-8,14-di(propan-2-yl)-8,14-dihydrochromeno[2,3-a]xanthene-1,3,9,11-tetrone

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 97.39% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.63% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.57% 85.14%
CHEMBL2581 P07339 Cathepsin D 94.45% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.81% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.61% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.81% 97.25%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.56% 91.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.33% 89.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.69% 90.08%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.24% 90.71%
CHEMBL4040 P28482 MAP kinase ERK2 81.79% 83.82%
CHEMBL221 P23219 Cyclooxygenase-1 81.47% 90.17%
CHEMBL1937 Q92769 Histone deacetylase 2 80.99% 94.75%

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.
Myrtus communis

Cross-Links

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PubChem 73059351
LOTUS LTS0210923
wikiData Q104888411