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Amurensine

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 6fe31ca2-db77-4793-8012-67d198b557ba
Taxonomy Benzenoids > Dibenzocycloheptenes
IUPAC Name (1S,11R)-15-methoxy-19-methyl-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaen-14-ol
SMILES (Canonical) CN1CC2C3=CC(=C(C=C3CC1C4=CC5=C(C=C24)OCO5)OC)O
SMILES (Isomeric) CN1C[C@@H]2C3=CC(=C(C=C3C[C@H]1C4=CC5=C(C=C24)OCO5)OC)O
InChI InChI=1S/C19H19NO4/c1-20-8-14-11-5-16(21)17(22-2)4-10(11)3-15(20)13-7-19-18(6-12(13)14)23-9-24-19/h4-7,14-15,21H,3,8-9H2,1-2H3/t14-,15+/m1/s1
InChI Key BXWVSGUITWLTOD-CABCVRRESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H19NO4
Molecular Weight 325.40 g/mol
Exact Mass 325.13140809 g/mol
Topological Polar Surface Area (TPSA) 51.20 Ų
XlogP 2.70

Synonyms

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10481-92-2
C09333
CHEBI:2688
DTXSID70331757
Q4748992
(1S,11R)-15-methoxy-19-methyl-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaen-14-ol

2D Structure

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2D Structure of Amurensine

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 98.51% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.36% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 96.11% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.65% 91.11%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.47% 93.40%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 91.64% 89.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.71% 95.56%
CHEMBL2581 P07339 Cathepsin D 89.42% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.52% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.30% 92.62%
CHEMBL2056 P21728 Dopamine D1 receptor 86.09% 91.00%
CHEMBL3438 Q05513 Protein kinase C zeta 85.42% 88.48%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 85.28% 82.67%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.62% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.92% 95.89%
CHEMBL217 P14416 Dopamine D2 receptor 83.78% 95.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.53% 99.17%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.40% 82.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.33% 86.33%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.19% 93.99%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.78% 89.50%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 82.28% 96.86%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.61% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.38% 89.00%

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.
Papaver pygmaeum

Cross-Links

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PubChem 442164
LOTUS LTS0069148
wikiData Q4748992