(R,2S,3R,6S,9S,10S)-bromo-2,9,10-trimethyl-7-methylidene-octahydro-1H-2,4a-methanonapthalen-1-one

Details

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Internal ID 4a38383d-180b-4e2a-a6e6-7ca859647be4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids
IUPAC Name (R,2S,3R,6S,9S,10S)-bromo-2,9,10-trimethyl-7-methylidene-octahydro-1H-2,4a-methanonapthalen-1-one
SMILES (Canonical) CC1C(C(=O)C(C23C1(CC(C2=C)CC3)C)C)Br
SMILES (Isomeric) C[C@@H]1[C@H](C(=O)[C@H]([C@@]23[C@]1(C[C@@H](C2=C)CC3)C)C)Br
InChI InChI=1S/C15H21BrO/c1-8-11-5-6-15(8)10(3)13(17)12(16)9(2)14(15,4)7-11/h9-12H,1,5-7H2,2-4H3/t9-,10-,11+,12-,14+,15+/m1/s1
InChI Key XZRLMXNBJHJEMX-FYPHCDFOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H21BrO
Molecular Weight 297.23 g/mol
Exact Mass 296.07758 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP 4.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (R,2S,3R,6S,9S,10S)-bromo-2,9,10-trimethyl-7-methylidene-octahydro-1H-2,4a-methanonapthalen-1-one

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
CHEMBL1937 Q92769 Histone deacetylase 2 96.57% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.66% 96.09%
CHEMBL325 Q13547 Histone deacetylase 1 88.76% 95.92%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.74% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.39% 100.00%
CHEMBL2581 P07339 Cathepsin D 87.58% 98.95%
CHEMBL1871 P10275 Androgen Receptor 87.48% 96.43%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.14% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.65% 96.38%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.32% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.87% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.10% 97.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.02% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 83.33% 90.17%
CHEMBL259 P32245 Melanocortin receptor 4 83.28% 95.38%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.45% 92.94%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.34% 90.08%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.99% 96.77%
CHEMBL1902 P62942 FK506-binding protein 1A 81.22% 97.05%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.04% 99.23%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162996592
LOTUS LTS0215773
wikiData Q105345125