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Papuamine

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 8db37de3-c435-4c9a-8092-eacabf2a52cc
Taxonomy Organic nitrogen compounds > Organonitrogen compounds > Amines > Secondary amines > Dialkylamines
IUPAC Name (1S,2E,4E,6S,7R,12S,14R,20R,22S,27R)-15,19-diazapentacyclo[18.7.0.06,14.07,12.022,27]heptacosa-2,4-diene
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H40N2/c1-3-10-20-18(8-1)16-24-22(20)12-5-6-13-23-21-11-4-2-9-19(21)17-25(23)27-15-7-14-26-24/h5-6,12-13,18-27H,1-4,7-11,14-17H2/b12-5+,13-6+/t18-,19-,20+,21+,22-,23-,24+,25+/m0/s1
InChI Key ZKTFUNZCYRUILZ-XVMYYXKMSA-N
Popularity 9 references in papers

Physical and Chemical Properties

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Molecular Formula C25H40N2
Molecular Weight 368.60 g/mol
Exact Mass 368.319149284 g/mol
Topological Polar Surface Area (TPSA) 24.10 Ų
XlogP 6.60

Synonyms

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(-)-Papuamine
Papuamine [MI]
112455-84-2
Papuamine, (-)-
6695RBD96K
(4aS,5aR,10aR,11aS,15aR,15bS,16E,18E,19aS,19bR)-2,3,4,4a,5,5a,6,7,8,9,10,10a,11,11a,12,13,14,15,15a,15b,19a,19b-Docosahydro-1H-diindeno(2,1-f:1',2'-1)(1,5)diazacyclotridecine
1H-Diindeno(2,1-f:1',2'-l)(1,5)diazacyclotridecine, 2,3,4,4a,5,5a,6,7,8,9,10,10a,11,11a,12,13,14,15,15a,15b,19a,19b-docosahydro-, (4aS,5aR,10aR,11aS,15aR,15bS,16E,18E,19aS,19bR)-
UNII-6695RBD96K
SCHEMBL3199723
CHEMBL3577062
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Papuamine

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
CHEMBL3137262 O60341 LSD1/CoREST complex 96.35% 97.09%
CHEMBL238 Q01959 Dopamine transporter 91.97% 95.88%
CHEMBL226 P30542 Adenosine A1 receptor 88.72% 95.93%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.44% 92.94%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.41% 97.25%
CHEMBL228 P31645 Serotonin transporter 86.52% 95.51%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 85.68% 94.55%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 85.61% 98.99%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.27% 96.09%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.50% 93.04%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.12% 92.88%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.77% 97.21%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.57% 94.23%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 82.56% 95.58%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 81.79% 90.71%
CHEMBL3012 Q13946 Phosphodiesterase 7A 81.58% 99.29%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.16% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.04% 100.00%

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.
There are no matching plants.

Cross-Links

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PubChem 10248478
LOTUS LTS0066684
wikiData Q27263982