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12S-Hydroxybromosphaerodiol

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 ed6bbcff-2d27-497d-9948-580456d08560
Taxonomy Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes
IUPAC Name (1S,3S,4S,4aS,4bS,5S,8R,8aS,10aS)-1-bromo-8a-(bromomethyl)-4,10a-dimethyl-8-propan-2-yl-2,3,4a,4b,5,8,9,10-octahydro-1H-phenanthrene-3,4,5-triol
SMILES (Canonical) CC(C)C1C=CC(C2C1(CCC3(C2C(C(CC3Br)O)(C)O)C)CBr)O
SMILES (Isomeric) CC(C)[C@@H]1C=C[C@@H]([C@@H]2[C@@]1(CC[C@]3([C@H]2[C@]([C@H](C[C@@H]3Br)O)(C)O)C)CBr)O
InChI InChI=1S/C20H32Br2O3/c1-11(2)12-5-6-13(23)16-17-18(3,7-8-20(12,16)10-21)14(22)9-15(24)19(17,4)25/h5-6,11-17,23-25H,7-10H2,1-4H3/t12-,13-,14-,15-,16-,17-,18+,19+,20-/m0/s1
InChI Key WQVRLEHPQYWZGE-VHXYLUBJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C20H32Br2O3
Molecular Weight 480.30 g/mol
Exact Mass 480.06977 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 3.80

Synonyms

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12S-hydroxybromosphaerodiol
(1S,3S,4S,4aS,4bS,5S,8R,8aS,10aS)-1-bromo-8a-(bromomethyl)-4,10a-dimethyl-8-propan-2-yl-2,3,4a,4b,5,8,9,10-octahydro-1H-phenanthrene-3,4,5-triol
CHEMBL463666

2D Structure

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2D Structure of 12S-Hydroxybromosphaerodiol

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 97.89% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.73% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.18% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 93.26% 90.17%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.00% 96.38%
CHEMBL2581 P07339 Cathepsin D 89.82% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.67% 96.61%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.22% 100.00%
CHEMBL1914 P06276 Butyrylcholinesterase 86.80% 95.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.27% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.27% 82.69%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.28% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.61% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.23% 95.89%
CHEMBL5646 Q6L5J4 FML2_HUMAN 80.73% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.17% 96.47%

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 21592263
LOTUS LTS0230914
wikiData Q105311020