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(2S,3R,4R,4aR,5R,7R,8aR)-3-[(2S)-butan-2-yl]-2,7,8a-trihydroxy-4-[(E)-3-methoxyprop-2-enoyl]-2,4,5,7-tetramethyl-4a,5,6,8-tetrahydro-3H-naphthalen-1-one

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 13610246-832e-4958-a9e2-68b41472e14e
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Acyloins
IUPAC Name (2S,3R,4R,4aR,5R,7R,8aR)-3-[(2S)-butan-2-yl]-2,7,8a-trihydroxy-4-[(E)-3-methoxyprop-2-enoyl]-2,4,5,7-tetramethyl-4a,5,6,8-tetrahydro-3H-naphthalen-1-one
SMILES (Canonical) CCC(C)C1C(C2C(CC(CC2(C(=O)C1(C)O)O)(C)O)C)(C)C(=O)C=COC
SMILES (Isomeric) CC[C@H](C)[C@@H]1[C@@]([C@H]2[C@@H](C[C@@](C[C@@]2(C(=O)[C@@]1(C)O)O)(C)O)C)(C)C(=O)/C=C/OC
InChI InChI=1S/C22H36O6/c1-8-13(2)16-20(5,15(23)9-10-28-7)17-14(3)11-19(4,25)12-22(17,27)18(24)21(16,6)26/h9-10,13-14,16-17,25-27H,8,11-12H2,1-7H3/b10-9+/t13-,14+,16+,17+,19+,20+,21-,22+/m0/s1
InChI Key ONZDNBGTAVEQQN-GSUHUVJFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H36O6
Molecular Weight 396.50 g/mol
Exact Mass 396.25118886 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 2.10

Synonyms

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CHEBI:209248
(2S,3R,4R,4aR,5R,7R,8aR)-3-[(2S)-butan-2-yl]-2,7,8a-trihydroxy-4-[(E)-3-methoxyprop-2-enoyl]-2,4,5,7-tetramethyl-4a,5,6,8-tetrahydro-3H-naphthalen-1-one

2D Structure

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2D Structure of (2S,3R,4R,4aR,5R,7R,8aR)-3-[(2S)-butan-2-yl]-2,7,8a-trihydroxy-4-[(E)-3-methoxyprop-2-enoyl]-2,4,5,7-tetramethyl-4a,5,6,8-tetrahydro-3H-naphthalen-1-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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.93% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.56% 97.25%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.28% 89.34%
CHEMBL2581 P07339 Cathepsin D 92.06% 98.95%
CHEMBL4208 P20618 Proteasome component C5 90.14% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.47% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.27% 91.11%
CHEMBL3492 P49721 Proteasome Macropain subunit 87.52% 90.24%
CHEMBL221 P23219 Cyclooxygenase-1 87.24% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 87.10% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.67% 91.07%
CHEMBL1937 Q92769 Histone deacetylase 2 85.28% 94.75%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.96% 95.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.78% 97.09%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 83.61% 80.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.45% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.15% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.43% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.35% 96.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.24% 98.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.03% 97.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.57% 96.61%

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 139588198
LOTUS LTS0124958
wikiData Q105195230