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(1R,3R,8R,17R,20E,24S,25S,26S)-27-hydroxy-17-[(1R)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,22-dione

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 65b6b929-c788-4435-811c-4d9fa1af4ca9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes
IUPAC Name (1R,3R,8R,17R,20E,24S,25S,26S)-27-hydroxy-17-[(1R)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,22-dione
SMILES (Canonical) CC1=CC2C3(CC1)COC(=O)C=C(CCOC(C=CC=CC(=O)OC4C3(C5(CO5)C(C4O)O2)C)C(C)O)C
SMILES (Isomeric) CC1=C[C@@H]2[C@@]3(CC1)COC(=O)C=C(CCO[C@H](C=C/C=C/C(=O)O[C@H]4[C@]3([C@]5(CO5)[C@@H](C4O)O2)C)[C@@H](C)O)C
InChI InChI=1S/C29H38O9/c1-17-9-11-28-15-35-23(32)14-18(2)10-12-34-20(19(3)30)7-5-6-8-22(31)38-25-24(33)26(37-21(28)13-17)29(16-36-29)27(25,28)4/h5-8,13-14,19-21,24-26,30,33H,9-12,15-16H2,1-4H3/b7-5?,8-6+,18-14?/t19-,20-,21-,24?,25-,26-,27-,28-,29+/m1/s1
InChI Key CXUYRNDRKDXIHC-MSTFQZLNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H38O9
Molecular Weight 530.60 g/mol
Exact Mass 530.25158279 g/mol
Topological Polar Surface Area (TPSA) 124.00 Ų
XlogP 1.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,3R,8R,17R,20E,24S,25S,26S)-27-hydroxy-17-[(1R)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,22-dione

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 96.96% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.60% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.33% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.31% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.14% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.60% 94.45%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 92.17% 98.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.62% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.56% 96.47%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.00% 97.25%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 89.70% 97.47%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.10% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.04% 89.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.73% 94.80%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.47% 99.23%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.91% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.71% 97.09%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 85.40% 95.52%
CHEMBL1937 Q92769 Histone deacetylase 2 84.89% 94.75%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.98% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.46% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.42% 86.33%

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 139584191
LOTUS LTS0064681
wikiData Q77280693