[(2S,6R,7R,7aR)-1,1,6,7,7a-pentamethyl-4,5,6,7-tetrahydro-2H-inden-2-yl]methanol

Details

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Internal ID 499d96d3-774a-47f8-910d-f33b873f92e0
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols
IUPAC Name [(2S,6R,7R,7aR)-1,1,6,7,7a-pentamethyl-4,5,6,7-tetrahydro-2H-inden-2-yl]methanol
SMILES (Canonical) CC1CCC2=CC(C(C2(C1C)C)(C)C)CO
SMILES (Isomeric) C[C@@H]1CCC2=C[C@@H](C([C@]2([C@@H]1C)C)(C)C)CO
InChI InChI=1S/C15H26O/c1-10-6-7-12-8-13(9-16)14(3,4)15(12,5)11(10)2/h8,10-11,13,16H,6-7,9H2,1-5H3/t10-,11-,13-,15+/m1/s1
InChI Key FHNGRPUUPUOBAK-CVMIBZJCSA-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 3.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,6R,7R,7aR)-1,1,6,7,7a-pentamethyl-4,5,6,7-tetrahydro-2H-inden-2-yl]methanol

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 97.39% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.34% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.96% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.55% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.77% 97.09%
CHEMBL4040 P28482 MAP kinase ERK2 84.35% 83.82%
CHEMBL226 P30542 Adenosine A1 receptor 83.30% 95.93%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.63% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.59% 95.56%
CHEMBL2581 P07339 Cathepsin D 81.24% 98.95%

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.
Ligusticum grayi

Cross-Links

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PubChem 162853301
LOTUS LTS0133445
wikiData Q104995359