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Variabilin

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 5e065c9a-d434-4d68-a4ce-8253df0d9e83
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name (5Z)-5-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-hydroxy-3-methylfuran-2-one
SMILES (Canonical) CC1=C(C(=CC(C)CCCC(=CCCC(=CCCC2=COC=C2)C)C)OC1=O)O
SMILES (Isomeric) CC1=C(/C(=C/[C@@H](C)CCC/C(=C/CC/C(=C/CCC2=COC=C2)/C)/C)/OC1=O)O
InChI InChI=1S/C25H34O4/c1-18(8-5-9-19(2)11-7-13-22-14-15-28-17-22)10-6-12-20(3)16-23-24(26)21(4)25(27)29-23/h8,11,14-17,20,26H,5-7,9-10,12-13H2,1-4H3/b18-8+,19-11+,23-16-/t20-/m0/s1
InChI Key HPVSJNGZYYDDMU-CHVWLSOJSA-N
Popularity 10 references in papers

Physical and Chemical Properties

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Molecular Formula C25H34O4
Molecular Weight 398.50 g/mol
Exact Mass 398.24570956 g/mol
Topological Polar Surface Area (TPSA) 59.70 Ų
XlogP 6.90

Synonyms

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7E,12E,20Z-variabilin
CHEMBL464276
(7E,12E,20Z,18S)-Variabilin
NSC 227263
2(5H)-Furanone, 5-(13-(3-furanyl)-2,6,10-trimethyl-6,10-tridecadienylidene)-4-hydroxy-3-methyl-
5-(13-(3-Furanyl)-2,6,10-trimethyl-6,10-tridecadienylidene)-4-hydroxy-3-methyl-2(5H)-furanone
BDBM50232636

2D Structure

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2D Structure of Variabilin

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
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 800 nM
 IC50
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 98.05% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.11% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 95.81% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.10% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.21% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.61% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.59% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.58% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.56% 89.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 84.03% 92.08%
CHEMBL1907 P15144 Aminopeptidase N 82.30% 93.31%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.21% 86.33%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 81.86% 93.65%

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.
There are no matching plants.

Cross-Links

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PubChem 54682873
LOTUS LTS0093216
wikiData Q105031908