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cespihypotin R

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 ea337f4f-38bc-4627-ae41-4adb32f09b6d
Taxonomy Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
IUPAC Name (1R,3E,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione
SMILES (Canonical) CC1=CC(=O)CC(=C)CCC2CCC3=C(C2(C)C)C(C1)OC3=O
SMILES (Isomeric) C/C/1=C\C(=O)CC(=C)CC[C@@H]2CCC3=C(C2(C)C)[C@@H](C1)OC3=O
InChI InChI=1S/C20H26O3/c1-12-5-6-14-7-8-16-18(20(14,3)4)17(23-19(16)22)11-13(2)10-15(21)9-12/h10,14,17H,1,5-9,11H2,2-4H3/b13-10+/t14-,17-/m1/s1
InChI Key YKYLWLYNDKXVIF-MKLFLIHKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H26O3
Molecular Weight 314.40 g/mol
Exact Mass 314.18819469 g/mol
Topological Polar Surface Area (TPSA) 43.40 Ų
XlogP 3.20

Synonyms

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(1R,3E,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo(8.5.2.013,16)heptadeca-3,13(16)-diene-5,14-dione
(1R,3E,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione
RefChem:124650
1114544-85-2
CHEMBL509380

2D Structure

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2D Structure of cespihypotin R

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.79% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.31% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.43% 97.25%
CHEMBL2581 P07339 Cathepsin D 91.01% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.55% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.90% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.17% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.01% 97.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.74% 96.09%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.69% 96.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.61% 93.03%
CHEMBL1902 P62942 FK506-binding protein 1A 80.97% 97.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.14% 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 25178793
NPASS NPC193198
ChEMBL CHEMBL509380
LOTUS LTS0165881
wikiData Q105349968