(1R,2R,4S,7R,8S,11R,12R,13S,18R)-13-hydroxy-7-[(2R)-2-hydroxy-5-oxo-2H-furan-4-yl]-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,20-trione

Details

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Internal ID b5dcc51a-72e2-47bc-bbb5-afc18cc58594
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name (1R,2R,4S,7R,8S,11R,12R,13S,18R)-13-hydroxy-7-[(2R)-2-hydroxy-5-oxo-2H-furan-4-yl]-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,20-trione
SMILES (Canonical) CC1(C2CC(=O)C3(C(C2(C(CC(=O)O1)O)C)CCC4(C35C(O5)C(=O)OC4C6=CC(OC6=O)O)C)C)C
SMILES (Isomeric) C[C@@]12CC[C@@H]3[C@@]4([C@@H](CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=C[C@@H](OC6=O)O)C)C(OC(=O)C[C@@H]4O)(C)C)C
InChI InChI=1S/C26H32O10/c1-22(2)13-9-15(28)25(5)12(24(13,4)14(27)10-17(30)35-22)6-7-23(3)18(11-8-16(29)33-20(11)31)34-21(32)19-26(23,25)36-19/h8,12-14,16,18-19,27,29H,6-7,9-10H2,1-5H3/t12-,13+,14+,16-,18+,19-,23+,24-,25+,26-/m1/s1
InChI Key PHVHHFHIPAQRPP-WAFOAXGUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H32O10
Molecular Weight 504.50 g/mol
Exact Mass 504.19954721 g/mol
Topological Polar Surface Area (TPSA) 149.00 Ų
XlogP 0.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2R,4S,7R,8S,11R,12R,13S,18R)-13-hydroxy-7-[(2R)-2-hydroxy-5-oxo-2H-furan-4-yl]-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,20-trione

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
CHEMBL4040 P28482 MAP kinase ERK2 96.40% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.32% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.49% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.52% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.59% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 88.80% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.09% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.56% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.41% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.77% 100.00%

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.
Citrus medica

Cross-Links

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PubChem 163022347
LOTUS LTS0081954
wikiData Q105209246