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6H-7,12b-Methanobenzo(b)naphth(2,1-d)azocin-6-one, 1,2,3,4,4a,4b,5,7,8,13,14,14a-dodecahydro-4-hydroxy-1,14a-dimethyl-4a-(4-methyl-3-pentenyl)-, (1R,4S,4aS,4bR,7S,12bR,14aS)-rel-(+)-

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 1bf26f29-c02c-491c-8d39-e25c29237b44
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Hydroquinolines
IUPAC Name 8-hydroxy-4,5-dimethyl-9-(4-methylpent-3-enyl)-14-azapentacyclo[11.7.1.01,10.04,9.015,20]henicosa-15,17,19-trien-12-one
SMILES (Canonical) CC1CCC(C2(C1(CCC34C2CC(=O)C(C3)NC5=CC=CC=C45)C)CCC=C(C)C)O
SMILES (Isomeric) CC1CCC(C2(C1(CCC34C2CC(=O)C(C3)NC5=CC=CC=C45)C)CCC=C(C)C)O
InChI InChI=1S/C28H39NO2/c1-18(2)8-7-13-28-24-16-23(30)22-17-27(24,20-9-5-6-10-21(20)29-22)15-14-26(28,4)19(3)11-12-25(28)31/h5-6,8-10,19,22,24-25,29,31H,7,11-17H2,1-4H3
InChI Key IVSAQJKXNVGQKB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H39NO2
Molecular Weight 421.60 g/mol
Exact Mass 421.298079487 g/mol
Topological Polar Surface Area (TPSA) 49.30 Ų
XlogP 6.50

Synonyms

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Apernomine
(+)-Aspernomine
DTXSID10930167
6H-7,12b-Methanobenzo(b)naphth(2,1-d)azocin-6-one, 1,2,3,4,4a,4b,5,7,8,13,14,14a-dodecahydro-4-hydroxy-1,14a-dimethyl-4a-(4-methyl-3-pentenyl)-, (1R,4S,4aS,4bR,7S,12bR,14aS)-rel-(+)-
14-Hydroxy-10a,11-dimethyl-14a-(4-methylpent-3-en-1-yl)-1,3,4,9,10,10a,11,12,13,14,14a,14b-dodecahydro-2H-3,8b-methanobenzo[b]naphtho[2,1-d]azocin-2-one

2D Structure

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2D Structure of 6H-7,12b-Methanobenzo(b)naphth(2,1-d)azocin-6-one, 1,2,3,4,4a,4b,5,7,8,13,14,14a-dodecahydro-4-hydroxy-1,14a-dimethyl-4a-(4-methyl-3-pentenyl)-, (1R,4S,4aS,4bR,7S,12bR,14aS)-rel-(+)-

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.62% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 96.72% 94.75%
CHEMBL2581 P07339 Cathepsin D 96.64% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.19% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.59% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.26% 100.00%
CHEMBL1902 P62942 FK506-binding protein 1A 89.95% 97.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.81% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.69% 86.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.44% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.12% 94.45%
CHEMBL240 Q12809 HERG 86.46% 89.76%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.25% 95.00%
CHEMBL5028 O14672 ADAM10 80.13% 97.50%

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 204052
LOTUS LTS0103877
wikiData Q82905397