NP-MRD: Showing NP-Card for Broussonetinine A (NP0069651)

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Record Information

Version

2.0

Created at

2022-04-28 15:01:28 UTC

Updated at

2022-04-28 15:01:29 UTC

NP-MRD ID

NP0069651

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Broussonetinine A

Description

Broussonetinine A belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. Broussonetinine A is found in Broussonetia kazinoki and Broussonetia papyrifera. Broussonetinine A was first documented in 1997 (PMID: 9145506). Based on a literature review very few articles have been published on Broussonetinine A.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 59 59  0  0  0  0  0  0  0  0999 V2000
    5.2772   -1.2462   -0.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3977   -0.1522   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5455    0.7284   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5650    0.2792    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0689    0.1903    1.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0367   -0.6849    2.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2749    0.3611   -1.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2012   -0.6915   -1.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0978   -0.1368   -2.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611   -1.1150   -2.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096   -1.4754   -1.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -0.3504   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684    0.3852   -1.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341    1.5060   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538    1.0870    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928    0.1418    0.7083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1812   -0.1669    2.0379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5880    0.0791    2.0763 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3308   -0.9044    2.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1751   -2.2049    2.5257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0115   -0.0808    0.6530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9908   -1.4285    0.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8598    0.6143   -0.0904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8985    0.0990   -1.3857 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    0.9691   -1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    1.7534   -0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8812   -0.7594    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5186    0.8620    0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7809    1.2216    2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9265   -0.0990    2.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5338   -0.5285    2.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8929    1.3141   -1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7269    0.5296   -2.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8050   -0.9277   -0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5652   -1.6374   -2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7177    0.8294   -2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    0.0450   -3.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724   -0.7547   -3.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119   -2.0586   -3.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4659   -2.2600   -1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0637   -1.9719   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553    0.3473   -0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935   -0.8103    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944   -0.3359   -1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8858    0.8599   -2.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    2.1070   -1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819    2.1809   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655    0.6406    1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770    2.0124    1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3314   -0.8095    0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8934   -1.0990    2.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7887    1.1143    2.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9778   -0.8057    4.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4019   -0.6048    2.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0989   -2.8082    3.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9789    0.3989    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1613   -1.6482   -0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0626    1.6806   -0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8434    0.8678   -2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 16  1  0
  6 31  1  0
  5 29  1  0
  5 30  1  0
  4 27  1  0
  4 28  1  0
  3 25  1  0
  3 26  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  6
 17 51  1  0
 18 52  1  1
 19 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  1
 22 57  1  0
 23 58  1  6
 24 59  1  0
M  END


  Mrv1652304282217012D          

 24 24  0  0  1  0            999 V2000
   -0.8551    1.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    0.7481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3819   -0.0724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1356   -0.4080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876    0.2051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2751    0.9196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6107    1.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081    0.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9930    0.7863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7628   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7628    0.7526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9062   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6207   -0.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  6  0  0  0
  5  8  1  6  0  0  0
  8  9  1  0  0  0  0
  3 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0069651

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCCCC(=O)CCCCCCCCC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H35NO5/c20-12-8-10-14(22)9-6-4-2-1-3-5-7-11-15-17(23)18(24)16(13-21)19-15/h15-21,23-24H,1-13H2/t15-,16-,17-,18+/m1/s1

> <INCHI_KEY>
QZTNFEXLVDIXEF-TVFCKZIOSA-N

> <FORMULA>
C18H35NO5

> <MOLECULAR_WEIGHT>
345.48

> <EXACT_MASS>
345.251523231

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
41.06490414990482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1-hydroxytridecan-4-one

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
0.9580481516666675

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.495863700243696

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.222221558602943

> <JCHEM_PKA_STRONGEST_BASIC>
9.63103802929868

> <JCHEM_POLAR_SURFACE_AREA>
110.02

> <JCHEM_REFRACTIVITY>
92.73579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1-hydroxytridecan-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  O   UNK     0      -1.596   2.427   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.741   1.396   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.580  -0.135   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -3.986  -0.762   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -5.017   0.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.247   1.717   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.873   3.123   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.548   0.222   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -7.454   1.468   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.246  -0.905   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.088  -0.135   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.421  -0.905   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.755  -0.135   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.089  -0.905   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.423  -0.135   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.756  -0.905   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.090  -0.135   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.424  -0.905   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.757  -0.135   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.757   1.405   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.091  -0.905   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.425  -0.135   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.758  -0.905   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.092  -0.135   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8                                                            
CONECT   10    3   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₃₅NO₅

Average Mass

345.4800 Da

Monoisotopic Mass

345.25152 Da

IUPAC Name

13-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1-hydroxytridecan-4-one

Traditional Name

13-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1-hydroxytridecan-4-one

CAS Registry Number

Not Available

SMILES

OCCCC(=O)CCCCCCCCC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C18H35NO5/c20-12-8-10-14(22)9-6-4-2-1-3-5-7-11-15-17(23)18(24)16(13-21)19-15/h15-21,23-24H,1-13H2/t15-,16-,17-,18+/m1/s1

InChI Key

QZTNFEXLVDIXEF-TVFCKZIOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Broussonetia kazinoki	Plant	KNApSAcK
Broussonetia papyrifera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolidines

Sub Class

Not Available

Direct Parent

Pyrrolidines

Alternative Parents

Substituents

Pyrrolidine
1,2-aminoalcohol
1,2-diol
Ketone
Secondary alcohol
Secondary aliphatic amine
Azacycle
Secondary amine
Organic nitrogen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Amine
Alcohol
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.1	ALOGPS
logP	0.96	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	13.22	ChemAxon
pKa (Strongest Basic)	9.63	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	110.02 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	92.74 m³·mol⁻¹	ChemAxon
Polarizability	41.06 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00027970

Chemspider ID

8625692

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10450275

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shibano M, Kitagawa S, Nakamura S, Akazawa N, Kusano G: Studies on the constituents of Broussonetia species. II. Six new pyrrolidine alkaloids, broussonetine A, B, E, F and broussonetinine A and B, as inhibitors of glycosidases from Broussonetia kazinoki Sieb. Chem Pharm Bull (Tokyo). 1997 Apr;45(4):700-5. doi: 10.1248/cpb.45.700. [PubMed:9145506 ]

Showing NP-Card for Broussonetinine A (NP0069651)

MOL for NP0069651 (Broussonetinine A)

3D MOL for NP0069651 (Broussonetinine A)

3D SDF for NP0069651 (Broussonetinine A)

3D-SDF for NP0069651 (Broussonetinine A)

PDB for NP0069651 (Broussonetinine A)

3D PDB for NP0069651 (Broussonetinine A)

SMILES for NP0069651 (Broussonetinine A)

INCHI for NP0069651 (Broussonetinine A)

Structure for NP0069651 (Broussonetinine A)

3D Structure for NP0069651 (Broussonetinine A)