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Safracin A

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 495c73d8-ec68-4f9a-897e-e18051040eae
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzazocines
IUPAC Name (2S)-2-amino-N-[[(1R,2S,10R,13S)-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]propanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H36N4O6/c1-12-7-15-8-16-11-32-18(22(31(16)4)20(15)24(34)26(12)37-5)9-17-21(19(32)10-30-28(36)14(3)29)25(35)27(38-6)13(2)23(17)33/h7,14,16,18-19,22,34H,8-11,29H2,1-6H3,(H,30,36)/t14-,16-,18-,19-,22-/m0/s1
InChI Key AZDDAJXLYMVMAW-FKTFMUQYSA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C28H36N4O6
Molecular Weight 524.60 g/mol
Exact Mass 524.26348488 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 0.80

Synonyms

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22W88942A5
87578-98-1
Y-16760
UNII-22W88942A5
AKOS040753899
Y-16482-B''
Q27253678
(2S)-2-AMINO-N-(((6S,9R,14AS,15R)-6,7,9,10,13,14,14A,15-OCTAHYDRO-1-HYDROXY-2,11-DIMETHOXY-3,12,16-TRIMETHYL-10,13-DIOXO-6,15-IMINO-5H-ISOQUINO(3,2-B)(3)BENZAZOCIN-9-YL)METHYL)PROPANAMIDE
PROPANAMIDE, 2-AMINO-N-(((6S,9R,14AS,15R)-6,7,9,10,13,14,14A,15-OCTAHYDRO-1-HYDROXY-2,11-DIMETHOXY-3,12,16-TRIMETHYL-10,13-DIOXO-6,15-IMINO-5H-ISOQUINO(3,2-B)(3)BENZAZOCIN-9-YL)METHYL)-, (2S)-
Propanamide, 2-amino-N-((6,7,9,10,13,14,14a,15-octahydro-1-hydroxy-2,11-dimethoxy-3,12,16-trimethyl-10,13-dioxo-6,15-imino-5H-isoquino(3,2-b)(3)benzazocin-9-yl)methyl)-
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Safracin A

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
CHEMBL2581 P07339 Cathepsin D 98.89% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.68% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.44% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.04% 93.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 92.57% 97.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.57% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.06% 85.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.66% 95.89%
CHEMBL4581 P52732 Kinesin-like protein 1 90.58% 93.18%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.73% 96.09%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 89.42% 95.34%
CHEMBL236 P41143 Delta opioid receptor 88.74% 99.35%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.04% 96.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.21% 90.71%
CHEMBL217 P14416 Dopamine D2 receptor 86.18% 95.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.09% 86.33%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.05% 89.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.95% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 84.55% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.40% 99.23%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 82.94% 95.58%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.93% 99.15%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 81.13% 83.14%
CHEMBL3401 O75469 Pregnane X receptor 80.56% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.19% 94.00%

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 119025816
LOTUS LTS0092846
wikiData Q27253678