Rabdosin A

Details

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Internal ID ca093ff6-af54-4262-8648-2f85d8eca5b6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name (1S,4S,8R,9R,12S,13S,14S,16S)-14-hydroxy-9-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
SMILES (Canonical) CC1(CCC2C3(C1C(OC3)OC)C4C(CC5CC4(C(=O)C5=C)C(=O)O2)O)C
SMILES (Isomeric) CC1(CC[C@H]2[C@]3([C@@H]1[C@@H](OC3)OC)[C@@H]4[C@H](C[C@@H]5C[C@]4(C(=O)C5=C)C(=O)O2)O)C
InChI InChI=1S/C21H28O6/c1-10-11-7-12(22)14-20(8-11,16(10)23)18(24)27-13-5-6-19(2,3)15-17(25-4)26-9-21(13,14)15/h11-15,17,22H,1,5-9H2,2-4H3/t11-,12+,13+,14-,15-,17-,20+,21+/m1/s1
InChI Key ANNDQWYMQQILCQ-RNBOIIRMSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C21H28O6
Molecular Weight 376.40 g/mol
Exact Mass 376.18858861 g/mol
Topological Polar Surface Area (TPSA) 82.10 Ų
XlogP 2.00

Synonyms

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84304-91-6
Enmein, 13-deoxy-5-hydroxy-O10-methyl-, (5alpha)-
AKOS040747342

2D Structure

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2D Structure of Rabdosin 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
CHEMBL3137262 O60341 LSD1/CoREST complex 95.13% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.45% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.73% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.33% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 92.61% 94.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.56% 85.14%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.57% 97.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.77% 96.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.88% 95.56%
CHEMBL1871 P10275 Androgen Receptor 86.37% 96.43%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.69% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.27% 100.00%
CHEMBL1902 P62942 FK506-binding protein 1A 84.60% 97.05%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.53% 92.94%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.42% 82.69%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.63% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.24% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.96% 95.89%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.90% 95.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.23% 92.62%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.41% 94.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.28% 97.25%

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 japonicus
Isodon serra

Cross-Links

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PubChem 102034411
LOTUS LTS0101340
wikiData Q104915291