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[(1S,14R,16R,20R,21S,22S)-21,22-dihydroxy-5,8-dimethoxy-24-azapentacyclo[14.7.1.12,6.17,11.020,24]hexacosa-2(26),3,5,7,9,11(25)-hexaen-14-yl] acetate

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 a9cf9447-091e-4e3e-891e-533be8a37704
Taxonomy Organoheterocyclic compounds > Quinolizidines
IUPAC Name [(1S,14R,16R,20R,21S,22S)-21,22-dihydroxy-5,8-dimethoxy-24-azapentacyclo[14.7.1.12,6.17,11.020,24]hexacosa-2(26),3,5,7,9,11(25)-hexaen-14-yl] acetate
SMILES (Canonical) CC(=O)OC1CCC2=CC(=C(C=C2)OC)C3=C(C=CC(=C3)C4CC(C(C5N4C(C1)CCC5)O)O)OC
SMILES (Isomeric) CC(=O)O[C@@H]1CCC2=CC(=C(C=C2)OC)C3=C(C=CC(=C3)[C@@H]4C[C@@H]([C@H]([C@@H]5N4[C@@H](C1)CCC5)O)O)OC
InChI InChI=1S/C29H37NO6/c1-17(31)36-21-10-7-18-8-11-27(34-2)22(13-18)23-14-19(9-12-28(23)35-3)25-16-26(32)29(33)24-6-4-5-20(15-21)30(24)25/h8-9,11-14,20-21,24-26,29,32-33H,4-7,10,15-16H2,1-3H3/t20-,21-,24-,25+,26+,29+/m1/s1
InChI Key PHZITYJHCYPBFZ-OCQHLOMZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H37NO6
Molecular Weight 495.60 g/mol
Exact Mass 495.26208790 g/mol
Topological Polar Surface Area (TPSA) 88.50 Ų
XlogP 3.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,14R,16R,20R,21S,22S)-21,22-dihydroxy-5,8-dimethoxy-24-azapentacyclo[14.7.1.12,6.17,11.020,24]hexacosa-2(26),3,5,7,9,11(25)-hexaen-14-yl] acetate

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 99.05% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.52% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.95% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.62% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 92.60% 91.19%
CHEMBL4040 P28482 MAP kinase ERK2 92.13% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.11% 97.09%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 90.44% 97.31%
CHEMBL1951 P21397 Monoamine oxidase A 89.60% 91.49%
CHEMBL2535 P11166 Glucose transporter 88.89% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.49% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.61% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.40% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.61% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.29% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.28% 96.77%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 85.71% 89.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.64% 86.33%
CHEMBL3438 Q05513 Protein kinase C zeta 85.59% 88.48%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.16% 82.69%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.12% 89.50%
CHEMBL3474 P14555 Phospholipase A2 group IIA 82.54% 94.05%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.95% 95.89%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.51% 97.21%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.45% 95.78%

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 163010346
LOTUS LTS0079222
wikiData Q105209341