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Heudelotinone

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 71d409de-c42c-4556-aa33-129084b47f7c
Taxonomy Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
IUPAC Name (8R)-14-hydroxy-7,7,13-trimethyltricyclo[9.4.0.03,8]pentadeca-1(11),2,4,12,14-pentaen-6-one
SMILES (Canonical) CC1=CC2=C(C=C3C=CC(=O)C(C3CC2)(C)C)C=C1O
SMILES (Isomeric) CC1=CC2=C(C=C3C=CC(=O)C([C@@H]3CC2)(C)C)C=C1O
InChI InChI=1S/C18H20O2/c1-11-8-12-4-6-15-13(9-14(12)10-16(11)19)5-7-17(20)18(15,2)3/h5,7-10,15,19H,4,6H2,1-3H3/t15-/m1/s1
InChI Key CGDLYSDMNSOBAM-OAHLLOKOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C18H20O2
Molecular Weight 268.30 g/mol
Exact Mass 268.146329876 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 3.80

Synonyms

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133453-58-4
Heudelotine
(8R)-14-hydroxy-7,7,13-trimethyltricyclo[9.4.0.03,8]pentadeca-1(11),2,4,12,14-pentaen-6-one
(R)-7-Hydroxy-1,1,8-trimethyl-1,10,11,11a-tetrahydro-2H-dibenzo[a,d][7]annulen-2-one
(11aR)-1,10,11,11a-Tetrahydro-7-hydroxy-1,1,8-trimethyl-2H-dibenzo[a,d]cyclohepten-2-one
HY-N4048
AKOS032962277
FS-10308
CS-0024529

2D Structure

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2D Structure of Heudelotinone

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 99.21% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.48% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.42% 93.40%
CHEMBL2581 P07339 Cathepsin D 91.28% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 90.11% 91.49%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.91% 85.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.23% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.10% 100.00%
CHEMBL217 P14416 Dopamine D2 receptor 84.00% 95.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.95% 99.23%
CHEMBL4208 P20618 Proteasome component C5 83.13% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.97% 97.09%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.93% 90.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.91% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.60% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.45% 90.71%

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.
Jatropha curcas
Ricinodendron heudelotii
Trigonostemon chinensis

Cross-Links

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PubChem 14779669
LOTUS LTS0094559
wikiData Q104397364