3-[13-(1,3-Benzodioxol-5-yl)tridecyl]-4-hydroxy-5-methylidenefuran-2-one

Details

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Internal ID 9dd5c4bc-494f-46ee-a636-2874558ae2c7
Taxonomy Organoheterocyclic compounds > Benzodioxoles
IUPAC Name 3-[13-(1,3-benzodioxol-5-yl)tridecyl]-4-hydroxy-5-methylidenefuran-2-one
SMILES (Canonical) C=C1C(=C(C(=O)O1)CCCCCCCCCCCCCC2=CC3=C(C=C2)OCO3)O
SMILES (Isomeric) C=C1C(=C(C(=O)O1)CCCCCCCCCCCCCC2=CC3=C(C=C2)OCO3)O
InChI InChI=1S/C25H34O5/c1-19-24(26)21(25(27)30-19)14-12-10-8-6-4-2-3-5-7-9-11-13-20-15-16-22-23(17-20)29-18-28-22/h15-17,26H,1-14,18H2
InChI Key CRCRYZRLFQWUDJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H34O5
Molecular Weight 414.50 g/mol
Exact Mass 414.24062418 g/mol
Topological Polar Surface Area (TPSA) 65.00 Ų
XlogP 8.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[13-(1,3-Benzodioxol-5-yl)tridecyl]-4-hydroxy-5-methylidenefuran-2-one

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 98.99% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.53% 98.95%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 93.90% 94.80%
CHEMBL1951 P21397 Monoamine oxidase A 92.95% 91.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.31% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.10% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.49% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.98% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 89.40% 94.73%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.34% 95.17%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 88.86% 83.57%
CHEMBL5805 Q9NR97 Toll-like receptor 8 87.61% 96.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.76% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.09% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.13% 89.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.94% 93.40%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 82.42% 96.37%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.62% 92.62%

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.
Iryanthera elliptica

Cross-Links

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PubChem 162860372
LOTUS LTS0195230
wikiData Q104968462