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Radianspene M

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 b89cf455-afe6-46c9-bcb1-c3d7243f4847
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquaterpenoids
IUPAC Name (3aR,5aR)-9-[2-[(3aR,5aR)-2-hydroxy-3a,5a-dimethyl-1,8-dioxo-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[f]azulen-9-yl]ethyl]-2-hydroxy-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H50O6/c1-21(2)31-35(45)33(43)27-19-25-23(29(41)11-13-37(25,5)15-17-39(27,31)7)9-10-24-26-20-28-34(44)36(46)32(22(3)4)40(28,8)18-16-38(26,6)14-12-30(24)42/h19-22,45-46H,9-18H2,1-8H3/t37-,38-,39-,40-/m0/s1
InChI Key RBXXKGHOPCEZHW-YKKXUYLKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H50O6
Molecular Weight 626.80 g/mol
Exact Mass 626.36073931 g/mol
Topological Polar Surface Area (TPSA) 109.00 Ų
XlogP 7.00

Synonyms

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(3aR,5aR)-9-(2-((3aR,5aR)-2-hydroxy-3a,5a-dimethyl-1,8-dioxo-3-propan-2-yl-4,5,6,7-tetrahydrobenzo(f)azulen-9-yl)ethyl)-2-hydroxy-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo(g)azulene-1,8-dione
(3aR,5aR)-9-[2-[(3aR,5aR)-2-hydroxy-3a,5a-dimethyl-1,8-dioxo-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[f]azulen-9-yl]ethyl]-2-hydroxy-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione
RefChem:178538
CHEBI:203059
(3aR,5aR)-9-[2-[(3aR,5aR)-2-hydroxy-3a,5a-dimethyl-1,8-dioxo-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[]azulen-9-yl]ethyl]-2-hydroxy-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione

2D Structure

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2D Structure of Radianspene M

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
CHEMBL2581 P07339 Cathepsin D 97.64% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.57% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.35% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.95% 96.09%
CHEMBL299 P17252 Protein kinase C alpha 92.31% 98.03%
CHEMBL1937 Q92769 Histone deacetylase 2 91.69% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.04% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.71% 97.25%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.43% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.25% 85.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.91% 82.69%
CHEMBL226 P30542 Adenosine A1 receptor 83.60% 95.93%
CHEMBL4072 P07858 Cathepsin B 82.69% 93.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.77% 99.23%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.97% 93.40%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.60% 93.99%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.22% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.14% 90.08%

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.
Aconitum napellus

Cross-Links

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PubChem 101585012
LOTUS LTS0221585
wikiData Q104922556