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Crinipellin

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 8891c6f4-b5e0-444d-b464-10c883ccfd93
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Angular triquinanes
IUPAC Name (9,12-dimethyl-4-methylidene-5,10-dioxo-13-propan-2-yl-7-oxapentacyclo[7.6.0.01,12.03,8.06,8]pentadecan-11-yl) acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H28O5/c1-10(2)13-7-8-21-9-14-11(3)15(24)17-22(14,27-17)20(21,6)16(25)18(19(13,21)5)26-12(4)23/h10,13-14,17-18H,3,7-9H2,1-2,4-6H3
InChI Key HNWQFVAXBKXIKM-UHFFFAOYSA-N
Popularity 8 references in papers

Physical and Chemical Properties

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Molecular Formula C22H28O5
Molecular Weight 372.50 g/mol
Exact Mass 372.19367399 g/mol
Topological Polar Surface Area (TPSA) 73.00 Ų
XlogP 3.30

Synonyms

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97315-00-9
O-Acetylcrinipellin A
(9,12-dimethyl-4-methylidene-5,10-dioxo-13-propan-2-yl-7-oxapentacyclo[7.6.0.01,12.03,8.06,8]pentadecan-11-yl) acetate
Crinipellin A acetate
72176-02-4
DTXSID20992897
7a,9a-dimethyl-3-methylidene-2,9-dioxo-7-(propan-2-yl)decahydro-1aH,5H-pentaleno[6a',1':5,6]pentaleno[1,6a-b]oxiren-8-yl acetate

2D Structure

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2D Structure of Crinipellin

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 95.65% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.59% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.93% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.48% 96.38%
CHEMBL2581 P07339 Cathepsin D 92.03% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 91.34% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.15% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.30% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.43% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.75% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.43% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.19% 97.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.04% 90.08%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.04% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 82.66% 94.75%
CHEMBL5255 O00206 Toll-like receptor 4 82.44% 92.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.91% 92.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.72% 100.00%
CHEMBL1871 P10275 Androgen Receptor 81.43% 96.43%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.97% 97.09%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.30% 97.28%

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 175699
LOTUS LTS0059522
wikiData Q82983384