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[(1S,2R,5R,6S,9R,10S,11S,15S,16S,17R)-15-acetyloxy-6-chloro-9-hydroxy-2,11,15-trimethyl-7-methylidene-3,14-dioxo-4,18-dioxatetracyclo[8.7.1.01,5.011,16]octadec-12-en-17-yl] 2-hydroxyacetate

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 5c6cb459-de72-4791-b9dd-e29c99089934
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name [(1S,2R,5R,6S,9R,10S,11S,15S,16S,17R)-15-acetyloxy-6-chloro-9-hydroxy-2,11,15-trimethyl-7-methylidene-3,14-dioxo-4,18-dioxatetracyclo[8.7.1.01,5.011,16]octadec-12-en-17-yl] 2-hydroxyacetate
SMILES (Canonical) CC1C(=O)OC2C13C(C4C(C=CC(=O)C4(C)OC(=O)C)(C(O3)C(CC(=C)C2Cl)O)C)OC(=O)CO
SMILES (Isomeric) C[C@H]1C(=O)O[C@@H]2[C@@]13[C@@H]([C@@H]4[C@](C=CC(=O)[C@@]4(C)OC(=O)C)([C@H](O3)[C@@H](CC(=C)[C@@H]2Cl)O)C)OC(=O)CO
InChI InChI=1S/C24H29ClO10/c1-10-8-13(28)18-22(4)7-6-14(29)23(5,34-12(3)27)17(22)20(32-15(30)9-26)24(35-18)11(2)21(31)33-19(24)16(10)25/h6-7,11,13,16-20,26,28H,1,8-9H2,2-5H3/t11-,13+,16-,17+,18+,19-,20+,22-,23+,24+/m0/s1
InChI Key UGMOKXHYLFTUHH-MVTOMYLDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C24H29ClO10
Molecular Weight 512.90 g/mol
Exact Mass 512.1449248 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 0.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2R,5R,6S,9R,10S,11S,15S,16S,17R)-15-acetyloxy-6-chloro-9-hydroxy-2,11,15-trimethyl-7-methylidene-3,14-dioxo-4,18-dioxatetracyclo[8.7.1.01,5.011,16]octadec-12-en-17-yl] 2-hydroxyacetate

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.12% 85.14%
CHEMBL2996 Q05655 Protein kinase C delta 96.07% 97.79%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.56% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.54% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.34% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.06% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.52% 94.45%
CHEMBL230 P35354 Cyclooxygenase-2 90.67% 89.63%
CHEMBL3045 P05771 Protein kinase C beta 89.38% 97.63%
CHEMBL2581 P07339 Cathepsin D 89.32% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 87.21% 91.19%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.08% 91.24%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.34% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.32% 97.09%
CHEMBL1951 P21397 Monoamine oxidase A 85.86% 91.49%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.85% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.45% 95.89%
CHEMBL299 P17252 Protein kinase C alpha 84.82% 98.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.60% 89.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.84% 89.34%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.59% 86.92%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.15% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 81.42% 94.73%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.79% 97.14%

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 162848451
LOTUS LTS0084211
wikiData Q105272434