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Reneilmol

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 28959e7f-4b5c-4545-8034-9880a2a0448f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
IUPAC Name (3S,3aS,4R,5S,8R,8aR)-5,8a-dimethyl-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulene-4,5,8-triol
SMILES (Canonical) CC(C)C1CCC2(C1C(C(CCC2O)(C)O)O)C
SMILES (Isomeric) CC(C)[C@@H]1CC[C@@]2([C@H]1[C@H]([C@@](CC[C@H]2O)(C)O)O)C
InChI InChI=1S/C15H28O3/c1-9(2)10-5-7-14(3)11(16)6-8-15(4,18)13(17)12(10)14/h9-13,16-18H,5-8H2,1-4H3/t10-,11+,12+,13+,14-,15-/m0/s1
InChI Key XUVQJFBJHKRROA-ZYIYBEKCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H28O3
Molecular Weight 256.38 g/mol
Exact Mass 256.20384475 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 2.20

Synonyms

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260968-11-4
Rel-(3S,3aS,4R,5S,8R,8aR)-3-isopropyl-5,8a-dimethyldecahydroazulene-4,5,8-triol
(3S,3aS,4R,5S,8R,8aR)-5,8a-dimethyl-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulene-4,5,8-triol
AKOS032962301
FS-9673

2D Structure

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2D Structure of Reneilmol

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
CHEMBL221 P23219 Cyclooxygenase-1 91.84% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.08% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.85% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.94% 100.00%
CHEMBL1871 P10275 Androgen Receptor 87.41% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.21% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.95% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 85.70% 94.75%
CHEMBL226 P30542 Adenosine A1 receptor 84.37% 95.93%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.25% 96.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.22% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.47% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.10% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.03% 95.56%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.85% 92.86%

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.
Renealmia cincinnata

Cross-Links

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PubChem 91895383
LOTUS LTS0059403
wikiData Q105342618