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(2S)-N-[(4S,4aR,6R,8S,8aR)-6-[(2S)-3-hydroxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

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 38c1a1d5-a3f4-4594-a3d8-e1894e98c567
Taxonomy Organoheterocyclic compounds > Pyranodioxins
IUPAC Name (2S)-N-[(4S,4aR,6R,8S,8aR)-6-[(2S)-3-hydroxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
SMILES (Canonical) CC1C(OC(CC1=C)(C(C(=O)NC2C3C(C(C(C(O3)CC(CO)OC)(C)C)OC)OCO2)O)OC)C
SMILES (Isomeric) C[C@H]1[C@H](O[C@](CC1=C)([C@@H](C(=O)N[C@@H]2[C@H]3[C@@H]([C@H](C([C@H](O3)C[C@@H](CO)OC)(C)C)OC)OCO2)O)OC)C
InChI InChI=1S/C25H43NO10/c1-13-10-25(32-8,36-15(3)14(13)2)20(28)22(29)26-23-19-18(33-12-34-23)21(31-7)24(4,5)17(35-19)9-16(11-27)30-6/h14-21,23,27-28H,1,9-12H2,2-8H3,(H,26,29)/t14-,15-,16+,17-,18+,19-,20-,21-,23+,25-/m1/s1
InChI Key AAABMNXUOFPYQK-DJKHTABZSA-N
Popularity 9 references in papers

Physical and Chemical Properties

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Molecular Formula C25H43NO10
Molecular Weight 517.60 g/mol
Exact Mass 517.28869657 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 0.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-N-[(4S,4aR,6R,8S,8aR)-6-[(2S)-3-hydroxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

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 98.19% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.91% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.67% 94.45%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 93.18% 92.88%
CHEMBL2581 P07339 Cathepsin D 91.63% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 91.33% 91.19%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 91.17% 91.24%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.96% 98.75%
CHEMBL3401 O75469 Pregnane X receptor 89.28% 94.73%
CHEMBL221 P23219 Cyclooxygenase-1 87.68% 90.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.06% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.60% 99.17%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.37% 96.61%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.82% 95.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.79% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.38% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.59% 95.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.72% 95.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.68% 96.47%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.63% 94.33%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.36% 98.05%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.12% 95.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.25% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 81.17% 97.79%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.60% 95.83%

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 138319306
LOTUS LTS0179054
wikiData Q104907775