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(1S,3R,5S,6R,8R,10S,12R,14R,15S,18R,19R,22S,23R)-5,6,22-trihydroxy-8,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde

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 19655708-73fd-4afd-a6f9-f32f0cf191a3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name (1S,3R,5S,6R,8R,10S,12R,14R,15S,18R,19R,22S,23R)-5,6,22-trihydroxy-8,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde
SMILES (Canonical) CC1CC(C2(C(O1)OC3CC4(C(CCC5C4CCC6(C5(CCC6C7=CC(=O)OC7)O)C)CC3O2)C=O)O)O
SMILES (Isomeric) C[C@@H]1C[C@H]([C@]2([C@@H](O1)O[C@@H]3C[C@]4([C@@H](CC[C@@H]5[C@@H]4CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)C[C@H]3O2)C=O)O)O
InChI InChI=1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-22-12-27(14-30)17(11-21(22)38-29)3-4-20-19(27)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,23-,25+,26-,27-,28+,29+/m1/s1
InChI Key OBQNBKMFLGEKOP-SXDHXEJRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H40O9
Molecular Weight 532.60 g/mol
Exact Mass 532.26723285 g/mol
Topological Polar Surface Area (TPSA) 132.00 Ų
XlogP 0.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,3R,5S,6R,8R,10S,12R,14R,15S,18R,19R,22S,23R)-5,6,22-trihydroxy-8,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde

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
CHEMBL1994 P08235 Mineralocorticoid receptor 96.95% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.89% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.62% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.53% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.07% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.38% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.74% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.70% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.16% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.51% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.21% 99.23%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.02% 93.40%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.66% 94.80%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.31% 93.04%
CHEMBL4208 P20618 Proteasome component C5 85.27% 90.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 85.19% 81.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.79% 82.69%
CHEMBL1871 P10275 Androgen Receptor 83.35% 96.43%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.29% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.09% 92.94%
CHEMBL3038469 P24941 CDK2/Cyclin A 82.58% 91.38%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.45% 97.14%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.26% 92.86%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Asclepias curassavica

Cross-Links

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PubChem 163041029
LOTUS LTS0079186
wikiData Q105189125