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Cespihypotin V

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 698b42ee-eec2-45da-b81d-31341d12f4a6
Taxonomy Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
IUPAC Name (1S,3E,5S,10R)-1,5-dihydroxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H28O4/c1-12-5-6-14-7-8-16-17(19(14,3)4)20(23,24-18(16)22)11-13(2)10-15(21)9-12/h10,14-15,21,23H,1,5-9,11H2,2-4H3/b13-10+/t14-,15+,20+/m1/s1
InChI Key NAXRGDYBDAKNAZ-XBKCGROWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H28O4
Molecular Weight 332.40 g/mol
Exact Mass 332.19875937 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 2.50

Synonyms

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(1S,3E,5S,10R)-1,5-dihydroxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo(8.5.2.013,16)heptadeca-3,13(16)-dien-14-one
(1S,3E,5S,10R)-1,5-dihydroxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one
RefChem:124654
1114544-89-6
CHEMBL509616

2D Structure

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2D Structure of Cespihypotin V

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 96.42% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.93% 95.56%
CHEMBL2581 P07339 Cathepsin D 92.63% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.44% 85.14%
CHEMBL4040 P28482 MAP kinase ERK2 91.14% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.87% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.46% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.26% 99.23%
CHEMBL1871 P10275 Androgen Receptor 86.38% 96.43%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.60% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.84% 93.04%
CHEMBL1902 P62942 FK506-binding protein 1A 84.84% 97.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.55% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.67% 97.14%

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 25178967
NPASS NPC232426
ChEMBL CHEMBL509616
LOTUS LTS0108136
wikiData Q105176614