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Xylaritriol

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 da584c8f-e462-4cc4-b233-07f211528f94
Taxonomy Organoheterocyclic compounds > Oxanes
IUPAC Name (3S)-5-[(2R,3S,6S)-6-ethenyl-3-hydroxy-2,6-dimethyloxan-2-yl]-2-methylpentane-2,3-diol
SMILES (Canonical) CC1(CCC(C(O1)(C)CCC(C(C)(C)O)O)O)C=C
SMILES (Isomeric) C[C@]1(CC[C@@H]([C@@](O1)(C)CC[C@@H](C(C)(C)O)O)O)C=C
InChI InChI=1S/C15H28O4/c1-6-14(4)9-7-12(17)15(5,19-14)10-8-11(16)13(2,3)18/h6,11-12,16-18H,1,7-10H2,2-5H3/t11-,12-,14+,15+/m0/s1
InChI Key QVKJPMMTEFECKB-DDHJSBNISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H28O4
Molecular Weight 272.38 g/mol
Exact Mass 272.19875937 g/mol
Topological Polar Surface Area (TPSA) 69.90 Ų
XlogP 1.10

Synonyms

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RefChem:195482
CHEBI:209308
(3S)-5-[(2R,3S,6S)-6-ethenyl-3-hydroxy-2,6-dimethyloxan-2-yl]-2-methylpentane-2,3-diol

2D Structure

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2D Structure of Xylaritriol

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 95.28% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.14% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.46% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.32% 97.09%
CHEMBL2581 P07339 Cathepsin D 89.92% 98.95%
CHEMBL233 P35372 Mu opioid receptor 88.17% 97.93%
CHEMBL2094135 Q96BI3 Gamma-secretase 87.46% 98.05%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.52% 85.14%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.61% 92.88%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 84.39% 90.24%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.73% 100.00%
CHEMBL1902 P62942 FK506-binding protein 1A 82.35% 97.05%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.17% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.90% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.20% 100.00%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 80.58% 94.78%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.32% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.26% 89.00%

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 139588203
LOTUS LTS0131124
wikiData Q105228708