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Terreustoxin I

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 5f620e37-7fa1-4de5-a8d7-539b6789bc21
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
IUPAC Name methyl (2S,4aS,4bR,10aS,12aS)-6-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10-dihydro-4aH-naphtho[1,2-h]isochromene-2-carboxylate
SMILES (Canonical) CC1(C(=O)CCC2(C1=C(C(=O)C3(C2=CC(=C)C4(C3C(=O)OC(C4=O)(C)C(=O)OC)C)C)O)C)C
SMILES (Isomeric) C[C@@]12CCC(=O)C(C1=C(C(=O)[C@]3(C2=CC(=C)[C@@]4([C@@H]3C(=O)O[C@](C4=O)(C)C(=O)OC)C)C)O)(C)C
InChI InChI=1S/C26H30O8/c1-12-11-13-23(4)10-9-14(27)22(2,3)16(23)15(28)18(29)25(13,6)17-19(30)34-26(7,21(32)33-8)20(31)24(12,17)5/h11,17,28H,1,9-10H2,2-8H3/t17-,23-,24+,25-,26-/m0/s1
InChI Key KHTDLEZHJSFANO-UTZZIKNXSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C26H30O8
Molecular Weight 470.50 g/mol
Exact Mass 470.19406791 g/mol
Topological Polar Surface Area (TPSA) 124.00 Ų
XlogP 2.00

Synonyms

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methyl (2S,4aS,4bR,10aS,12aS)-6-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10-dihydro-4aH-naphtho[1,2-h]isochromene-2-carboxylate
Methyl (1R,2S,5S,7S,11S)-17-hydroxy-1,5,7,11,15,15-hexamethyl-8-methylidene-3,6,14,18-tetraoxo-4-oxatetracyclo(8.8.0.0,.0,)octadeca-9,16-diene-5-carboxylic acid
Methyl (1R,2S,5S,7S,11S)-17-hydroxy-1,5,7,11,15,15-hexamethyl-8-methylidene-3,6,14,18-tetraoxo-4-oxatetracyclo[8.8.0.0,.0,]octadeca-9,16-diene-5-carboxylic acid
methyl (2S,4aS,4bR,10aS,12aS)-6-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10-dihydro-4aH-naphtho(1,2-h)isochromene-2-carboxylate
RefChem:188142
CHEBI:227722

2D Structure

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2D Structure of Terreustoxin I

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 98.97% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.50% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 94.26% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.46% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.83% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.38% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 88.21% 91.19%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.23% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.62% 85.14%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.04% 92.88%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.81% 95.56%
CHEMBL2581 P07339 Cathepsin D 81.88% 98.95%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 81.17% 85.30%
CHEMBL4208 P20618 Proteasome component C5 80.80% 90.00%

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 146682421
LOTUS LTS0218358
wikiData Q105141324