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Mesembrenol

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 f3969b77-e8b2-4d83-b41b-5184710a9e14
Taxonomy Organoheterocyclic compounds > Pyrrolidines > Phenylpyrrolidines
IUPAC Name (3aR,6S,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol
SMILES (Canonical) CN1CCC2(C1CC(C=C2)O)C3=CC(=C(C=C3)OC)OC
SMILES (Isomeric) CN1CC[C@]2([C@@H]1C[C@@H](C=C2)O)C3=CC(=C(C=C3)OC)OC
InChI InChI=1S/C17H23NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-7,10,13,16,19H,8-9,11H2,1-3H3/t13-,16+,17+/m1/s1
InChI Key PQBHZMSTECYZLH-COXVUDFISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C17H23NO3
Molecular Weight 289.40 g/mol
Exact Mass 289.16779360 g/mol
Topological Polar Surface Area (TPSA) 41.90 Ų
XlogP 2.30

Synonyms

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25516-15-8
HY-124482
CS-0086635
(3aR,6S,7aS)-3a-(3,4-Dimethoxyphenyl)-1-methyl-2,3,3a,6,7,7a-hexahydro-1H-indol-6-ol

2D Structure

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2D Structure of Mesembrenol

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 99.21% 96.09%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 91.51% 89.62%
CHEMBL4208 P20618 Proteasome component C5 91.31% 90.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.58% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.54% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.72% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.76% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.66% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.33% 95.56%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.34% 91.03%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.18% 91.07%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.07% 89.50%
CHEMBL2581 P07339 Cathepsin D 83.65% 98.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.15% 97.14%
CHEMBL3474 P14555 Phospholipase A2 group IIA 82.01% 94.05%
CHEMBL3492 P49721 Proteasome Macropain subunit 80.10% 90.24%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.08% 94.00%

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.
Mesembryanthemum ladismithiense

Cross-Links

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PubChem 139262238
LOTUS LTS0255593
wikiData Q105213139