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[(1R)-1-[(1R,2R,10R,11S,12S)-5-[(1R,2R,10R,12S)-11-[(1R)-1-acetyloxyethyl]-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-5-yl]-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-11-yl]ethyl] acetate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID f42f3fbc-d8ae-40c3-8532-de004c56ed5c
Taxonomy Lignans, neolignans and related compounds
IUPAC Name [(1R)-1-[(1R,2R,10R,11S,12S)-5-[(1R,2R,10R,12S)-11-[(1R)-1-acetyloxyethyl]-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-5-yl]-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-11-yl]ethyl] acetate
SMILES (Canonical) CC(C1C(CC(=O)C23C1(O2)C(=O)C4=C(C3O)C(=C(C=C4)C5=C(C6=C(C=C5)C(=O)C78C(C(CC(=O)C7(C6O)O8)(C)O)C(C)OC(=O)C)O)O)(C)O)OC(=O)C
SMILES (Isomeric) C[C@H]([C@H]1[C@@](CC(=O)[C@@]23[C@@]1(O2)C(=O)C4=C([C@H]3O)C(=C(C=C4)C5=C(C6=C(C=C5)C(=O)[C@@]78C([C@@](CC(=O)[C@]7([C@@H]6O)O8)(C)O)[C@@H](C)OC(=O)C)O)O)(C)O)OC(=O)C
InChI InChI=1S/C38H38O16/c1-13(51-15(3)39)27-33(5,49)11-21(41)35-31(47)23-19(29(45)37(27,35)53-35)9-7-17(25(23)43)18-8-10-20-24(26(18)44)32(48)36-22(42)12-34(6,50)28(14(2)52-16(4)40)38(36,54-36)30(20)46/h7-10,13-14,27-28,31-32,43-44,47-50H,11-12H2,1-6H3/t13-,14-,27+,28?,31-,32-,33+,34+,35-,36-,37+,38+/m1/s1
InChI Key FCANTWZHYAQEKU-LGFJTKHNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H38O16
Molecular Weight 750.70 g/mol
Exact Mass 750.21598512 g/mol
Topological Polar Surface Area (TPSA) 267.00 Ų
XlogP -1.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R)-1-[(1R,2R,10R,11S,12S)-5-[(1R,2R,10R,12S)-11-[(1R)-1-acetyloxyethyl]-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-5-yl]-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-11-yl]ethyl] acetate

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 99.02% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.07% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 92.93% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.49% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.59% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.92% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 89.92% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.25% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.56% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.43% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.03% 99.15%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.56% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.37% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 83.21% 91.49%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 82.78% 85.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.26% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.53% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.16% 95.89%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163053963
LOTUS LTS0125915
wikiData Q104993040