rel-(-)-(1R,3aR,4S,5R,7aS)-Octahydro-1,5-dimethyl-4-(2-methyl-1-propen-1-yl)-3aH-inden-3a-ol

Details

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Internal ID 38f9b6ab-0412-48fa-ab50-df3f4ffa0a66
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
IUPAC Name (1R,3aR,4S,5R,7aS)-1,5-dimethyl-4-(2-methylprop-1-enyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol
SMILES (Canonical) CC1CCC2C(CCC2(C1C=C(C)C)O)C
SMILES (Isomeric) C[C@@H]1CC[C@H]2[C@@H](CC[C@@]2([C@@H]1C=C(C)C)O)C
InChI InChI=1S/C15H26O/c1-10(2)9-14-11(3)5-6-13-12(4)7-8-15(13,14)16/h9,11-14,16H,5-8H2,1-4H3/t11-,12-,13+,14-,15-/m1/s1
InChI Key QGALFKRHZSPTEG-UXXRCYHCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H26O
Molecular Weight 222.37 g/mol
Exact Mass 222.198365449 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 4.20

Synonyms

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90988-77-5
rel-(-)-(1R,3aR,4S,5R,7aS)-Octahydro-1,5-dimethyl-4-(2-methyl-1-propen-1-yl)-3aH-inden-3a-ol

2D Structure

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2D Structure of rel-(-)-(1R,3aR,4S,5R,7aS)-Octahydro-1,5-dimethyl-4-(2-methyl-1-propen-1-yl)-3aH-inden-3a-ol

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.38% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.00% 97.25%
CHEMBL284 P27487 Dipeptidyl peptidase IV 88.01% 95.69%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.32% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.00% 100.00%
CHEMBL1902 P62942 FK506-binding protein 1A 84.09% 97.05%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.60% 99.18%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.60% 91.03%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.18% 93.04%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.23% 97.09%

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.
Valeriana officinalis

Cross-Links

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PubChem 162903928
LOTUS LTS0107303
wikiData Q105219879