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PZ2Vvg4unh

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 28632f55-42c6-4f6e-8527-7233c77d6c29
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name [(1S,2S,5R,8R,9R,10R,13R,17S)-9-hydroxy-1-methyl-6-methylidene-12-oxo-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-13-yl]methyl acetate
SMILES (Canonical) CC(=O)OCC12CCCC3(C1C(C(C45C3CCC(C4)C(=C)C5)O)OC2=O)C
SMILES (Isomeric) CC(=O)OC[C@@]12CCC[C@@]3([C@@H]1[C@H]([C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)O)OC2=O)C
InChI InChI=1S/C22H30O5/c1-12-9-22-10-14(12)5-6-15(22)20(3)7-4-8-21(11-26-13(2)23)17(20)16(18(22)24)27-19(21)25/h14-18,24H,1,4-11H2,2-3H3/t14-,15+,16-,17+,18+,20+,21+,22+/m1/s1
InChI Key IINCIYXMKLMTLV-PFJVNDLRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H30O5
Molecular Weight 374.50 g/mol
Exact Mass 374.20932405 g/mol
Topological Polar Surface Area (TPSA) 72.80 Ų
XlogP 3.10

Synonyms

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UNII-PZ2VVG4UNH
18-Acetoxy-7beta-hydroxykaurenolide
52560-10-8
ent-18-Acetoxy-6beta,7alpha-dihydroxykaur-16-en-19-oic acid 19,6-lactone
KAUR-16-EN-18-oic acid, 19-(acetyloxy)-6,7-dihydroxy-, gamma-lactone, (4alpha,6alpha,7beta)-
18-ACETOXY-7.BETA.-HYDROXYKAURENOLIDE
ENT-18-ACETOXY-6.BETA.,7.ALPHA.-DIHYDROXYKAUR-16-EN-19-OIC ACID 19,6-LACTONE
KAUR-16-EN-18-OIC ACID, 19-(ACETYLOXY)-6,7-DIHYDROXY-, .GAMMA.-LACTONE, (4.ALPHA.,6.ALPHA.,7.BETA.)-

2D Structure

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2D Structure of PZ2Vvg4unh

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.16% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.53% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.54% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.73% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.92% 96.38%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.00% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.53% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.60% 96.77%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.15% 95.50%
CHEMBL2581 P07339 Cathepsin D 84.79% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.20% 92.62%
CHEMBL340 P08684 Cytochrome P450 3A4 83.65% 91.19%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.21% 93.04%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.97% 95.89%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.23% 95.71%
CHEMBL1937 Q92769 Histone deacetylase 2 82.06% 94.75%
CHEMBL221 P23219 Cyclooxygenase-1 81.74% 90.17%
CHEMBL5255 O00206 Toll-like receptor 4 80.80% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.59% 100.00%

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 162623858
LOTUS LTS0157730
wikiData Q105113628