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Macrocalyxoformin A

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 63da36c7-4f30-44a0-bc34-386a342524d1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name (1S,2S,5R,7R,8S,11S,14R,17S,20R)-7-hydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosan-9-one
SMILES (Canonical) CC12CCC3C4(C1C(OC2)OC4)C5CCC6CC5(C(C6=C)O)C(=O)O3
SMILES (Isomeric) C[C@@]12CC[C@H]3[C@]4([C@@H]1[C@@H](OC2)OC4)[C@@H]5CC[C@@H]6C[C@]5([C@@H](C6=C)O)C(=O)O3
InChI InChI=1S/C20H26O5/c1-10-11-3-4-12-19(7-11,15(10)21)17(22)25-13-5-6-18(2)8-23-16-14(18)20(12,13)9-24-16/h11-16,21H,1,3-9H2,2H3/t11-,12-,13+,14-,15-,16+,18+,19+,20-/m1/s1
InChI Key QALWKTNRDDDECH-FUNDCJPPSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H26O5
Molecular Weight 346.40 g/mol
Exact Mass 346.17802393 g/mol
Topological Polar Surface Area (TPSA) 65.00 Ų
XlogP 1.60

Synonyms

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85287-58-7
(1S,2S,5R,7R,8S,11S,14R,17S,20R)-7-hydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosan-9-one
Enmein, 1-deoxo-10,13-dideoxy-10,21-epoxy-1-hydroxy-, (1alpha,10S,12alpha)-

2D Structure

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2D Structure of Macrocalyxoformin A

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
CHEMBL1937 Q92769 Histone deacetylase 2 96.11% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.32% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.42% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.49% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.04% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 88.90% 90.17%
CHEMBL4072 P07858 Cathepsin B 87.64% 93.67%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.90% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.34% 91.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.72% 92.94%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.07% 97.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.45% 96.09%
CHEMBL2581 P07339 Cathepsin D 84.36% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.25% 100.00%
CHEMBL1871 P10275 Androgen Receptor 83.70% 96.43%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.00% 99.23%

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.
Isodon rubescens
Isodon sculponeatus

Cross-Links

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PubChem 10247031
LOTUS LTS0227113
wikiData Q105217512