(9R)-6,8-dihydroxy-7-[(1S)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-2-methylpropyl]-2,2,4,4-tetramethyl-5-(2-methylpropanoyl)-9-propan-2-yl-9H-xanthene-1,3-dione

Details

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Internal ID c962b798-9291-4930-be90-564cab015ab7
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
IUPAC Name (9R)-6,8-dihydroxy-7-[(1S)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-2-methylpropyl]-2,2,4,4-tetramethyl-5-(2-methylpropanoyl)-9-propan-2-yl-9H-xanthene-1,3-dione
SMILES (Canonical) CC(C)C1C2=C(C(=C(C(=C2OC3=C1C(=O)C(C(=O)C3(C)C)(C)C)C(=O)C(C)C)O)C(C4=C(C(C(=O)C(C4=O)(C)C)(C)C)O)C(C)C)O
SMILES (Isomeric) CC(C)[C@@H]1C2=C(C(=C(C(=C2OC3=C1C(=O)C(C(=O)C3(C)C)(C)C)C(=O)C(C)C)O)[C@@H](C4=C(C(C(=O)C(C4=O)(C)C)(C)C)O)C(C)C)O
InChI InChI=1S/C38H50O9/c1-15(2)18(22-29(42)35(7,8)33(45)36(9,10)30(22)43)20-26(40)21-19(16(3)4)23-31(44)37(11,12)34(46)38(13,14)32(23)47-28(21)24(27(20)41)25(39)17(5)6/h15-19,40-42H,1-14H3/t18-,19+/m0/s1
InChI Key KVTUJCVXNLQMJG-RBUKOAKNSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C38H50O9
Molecular Weight 650.80 g/mol
Exact Mass 650.34548317 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP 7.50

Synonyms

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SCHEMBL23398057
BDBM50114551

2D Structure

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2D Structure of (9R)-6,8-dihydroxy-7-[(1S)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-2-methylpropyl]-2,2,4,4-tetramethyl-5-(2-methylpropanoyl)-9-propan-2-yl-9H-xanthene-1,3-dione

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
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 980 nM
IC50
via Super-PRED
CHEMBL5658 O14684 Prostaglandin E synthase 490 nM
IC50
via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.75% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.38% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.93% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.50% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.24% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.46% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.20% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 90.65% 90.17%
CHEMBL4040 P28482 MAP kinase ERK2 90.10% 83.82%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.43% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.96% 90.71%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.55% 91.24%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.11% 96.38%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.03% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.25% 97.09%

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 11592681
LOTUS LTS0218787
wikiData Q104888849