[(1S,12S,13R,16S,17R,18R)-3,16-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methanol

Details

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Internal ID d5ab6863-087f-4d09-bbeb-9d80367f4376
Taxonomy Alkaloids and derivatives > Macroline alkaloids
IUPAC Name [(1S,12S,13R,16S,17R,18R)-3,16-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methanol
SMILES (Canonical) CC1C(C2CC3C4=C(CC(C2CO1)N3)C5=CC=CC=C5N4C)CO
SMILES (Isomeric) C[C@H]1[C@H]([C@@H]2C[C@H]3C4=C(C[C@@H]([C@@H]2CO1)N3)C5=CC=CC=C5N4C)CO
InChI InChI=1S/C20H26N2O2/c1-11-15(9-23)13-7-18-20-14(8-17(21-18)16(13)10-24-11)12-5-3-4-6-19(12)22(20)2/h3-6,11,13,15-18,21,23H,7-10H2,1-2H3/t11-,13-,15+,16+,17-,18-/m0/s1
InChI Key BXYUQBYZSFOVMX-SOTYOEQRSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H26N2O2
Molecular Weight 326.40 g/mol
Exact Mass 326.199428076 g/mol
Topological Polar Surface Area (TPSA) 46.40 Ų
XlogP 1.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,12S,13R,16S,17R,18R)-3,16-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-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
CHEMBL226 P30542 Adenosine A1 receptor 96.33% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.95% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.58% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.53% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.69% 91.11%
CHEMBL255 P29275 Adenosine A2b receptor 92.14% 98.59%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.84% 89.00%
CHEMBL2581 P07339 Cathepsin D 89.35% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.61% 97.09%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 87.70% 89.44%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.07% 86.33%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.87% 93.99%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 83.44% 90.71%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.60% 95.83%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.70% 90.08%

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.
Alstonia angustifolia

Cross-Links

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PubChem 118715154
LOTUS LTS0092936
wikiData Q104949019