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Bromosphaerol

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 626b797d-0321-44d4-aceb-e7a3586fd44b
Taxonomy Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes
IUPAC Name (1S,4R,4aS,4bS,8S,8aS,10aS)-1-bromo-8a-(bromomethyl)-4,10a-dimethyl-8-propan-2-yl-2,3,4a,4b,7,8,9,10-octahydro-1H-phenanthren-4-ol
SMILES (Canonical) CC(C)C1CC=CC2C1(CCC3(C2C(CCC3Br)(C)O)C)CBr
SMILES (Isomeric) CC(C)[C@@H]1CC=C[C@@H]2[C@@]1(CC[C@]3([C@H]2[C@](CC[C@@H]3Br)(C)O)C)CBr
InChI InChI=1S/C20H32Br2O/c1-13(2)14-6-5-7-15-17-18(3,10-11-20(14,15)12-21)16(22)8-9-19(17,4)23/h5,7,13-17,23H,6,8-12H2,1-4H3/t14-,15-,16-,17-,18+,19+,20-/m0/s1
InChI Key ZMLPTEUWDOZWSU-INCXTXFYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H32Br2O
Molecular Weight 448.30 g/mol
Exact Mass 448.07994 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 5.90

Synonyms

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RefChem:121637
(1S,4R,4aS,4bS,8S,8aS,10aS)-1-bromo-8a-(bromomethyl)-4,10a-dimethyl-8-propan-2-yl-2,3,4a,4b,7,8,9,10-octahydro-1H-phenanthren-4-ol
CHEMBL599536

2D Structure

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2D Structure of Bromosphaerol

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
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.76% 96.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.55% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.26% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.15% 98.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.45% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.80% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 88.31% 94.75%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.12% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.90% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.17% 91.11%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.86% 91.24%
CHEMBL5646 Q6L5J4 FML2_HUMAN 84.84% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.55% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.19% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 82.70% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 82.57% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.40% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.80% 95.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.79% 92.88%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.38% 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.
There are no matching plants.

Cross-Links

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PubChem 14565462
LOTUS LTS0110281
wikiData Q105379507