Rabdoternin A

Details

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Internal ID 9b9876e5-3319-498f-9a3b-9ece9de93685
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name (1R,2R,5R,7R,8R,9S,10S,11R,18R)-7,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-one
SMILES (Canonical) CC1(CCCC23C1C(C(C45C2CCC(C4O)C(=C)C5O)(OC3=O)O)O)C
SMILES (Isomeric) CC1(CCC[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@@H]([C@H]4O)C(=C)[C@H]5O)(OC3=O)O)O)C
InChI InChI=1S/C20H28O6/c1-9-10-5-6-11-18-8-4-7-17(2,3)12(18)15(23)20(25,26-16(18)24)19(11,13(9)21)14(10)22/h10-15,21-23,25H,1,4-8H2,2-3H3/t10-,11+,12-,13-,14-,15+,18-,19+,20-/m1/s1
InChI Key DWBNAAUVBIEEOE-PGBLAOAPSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H28O6
Molecular Weight 364.40 g/mol
Exact Mass 364.18858861 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 0.70

Synonyms

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CHEBI:67679
Q27136151

2D Structure

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2D Structure of Rabdoternin 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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.58% 91.11%
CHEMBL2581 P07339 Cathepsin D 91.53% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.33% 97.25%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 87.38% 83.57%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.09% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.06% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 85.38% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.34% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.13% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.97% 95.89%
CHEMBL1871 P10275 Androgen Receptor 82.60% 96.43%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.01% 100.00%
CHEMBL1902 P62942 FK506-binding protein 1A 81.89% 97.05%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.86% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.74% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.66% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.45% 93.03%
CHEMBL4530 P00488 Coagulation factor XIII 80.26% 96.00%

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.
Isodon rubescens
Isodon ternifolius
Isodon xerophilus

Cross-Links

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PubChem 70698010
LOTUS LTS0222245
wikiData Q27136151