(1S,2R,6R,7R,8S,10R,13R)-2,7,8-trihydroxy-6,7,13-trimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one

Details

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Internal ID ddedc8b5-8d16-43ce-ae4b-791ea4ffbf1d
Taxonomy Organoheterocyclic compounds > Lactones
IUPAC Name (1S,2R,6R,7R,8S,10R,13R)-2,7,8-trihydroxy-6,7,13-trimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one
SMILES (Canonical) CC1CCC23C14CC(O2)(C(C3(COC(=O)C4O)C)(C)O)O
SMILES (Isomeric) C[C@@H]1CC[C@]23[C@@]14C[C@](O2)([C@]([C@]3(COC(=O)[C@@H]4O)C)(C)O)O
InChI InChI=1S/C15H22O6/c1-8-4-5-14-11(2)7-20-10(17)9(16)13(8,14)6-15(19,21-14)12(11,3)18/h8-9,16,18-19H,4-7H2,1-3H3/t8-,9+,11-,12-,13+,14+,15+/m1/s1
InChI Key ZONFVJPXGVRFIV-ZGCVOXQCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H22O6
Molecular Weight 298.33 g/mol
Exact Mass 298.14163842 g/mol
Topological Polar Surface Area (TPSA) 96.20 Ų
XlogP -0.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2R,6R,7R,8S,10R,13R)-2,7,8-trihydroxy-6,7,13-trimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one

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 93.31% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.47% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.34% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.12% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.59% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.06% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.43% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.37% 96.38%
CHEMBL2581 P07339 Cathepsin D 83.52% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.26% 89.00%
CHEMBL1902 P62942 FK506-binding protein 1A 81.30% 97.05%
CHEMBL1937 Q92769 Histone deacetylase 2 81.17% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.64% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.33% 86.33%

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.
Illicium parviflorum

Cross-Links

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PubChem 163000948
LOTUS LTS0072472
wikiData Q105380595