NP-MRD: Showing NP-Card for Senecivernine (NP0051186)

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Record Information

Version

2.0

Created at

2022-04-27 22:35:49 UTC

Updated at

2022-04-27 22:35:49 UTC

NP-MRD ID

NP0051186

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Senecivernine

Description

Senecivernine belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Senecivernine is found in Osyris alba, Senecio ceratophylloides, Senecio inaequidens, Jacobaea vulgaris, Senecio selloi, Senecio seratophiloides, Senecio vernalis and Senecio vulgaris. Senecivernine was first documented in 2005 (PMID: 15904942). Based on a literature review a small amount of articles have been published on Senecivernine (PMID: 35086011) (PMID: 32962136).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 49 51  0  0  0  0  0  0  0  0999 V2000
    1.5727   -0.5511   -2.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289    0.2013   -1.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9659    1.2830   -0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201    2.0438   -1.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4408    1.5869    0.4529 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4357    1.2999    1.7709 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0202    2.4924    2.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457    2.2946    2.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140    1.2358    1.5546 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7055    0.3674    1.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0213   -0.8677    0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7446   -0.8345    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5985   -1.7842    1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5981   -1.2210    1.5247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580   -1.4260    1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8040   -1.6390    1.8450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294   -1.4000   -0.4007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5762   -1.7827   -0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3787   -2.3748   -1.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952   -0.0314   -0.9932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0914    0.4649   -1.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792   -0.1257   -2.0637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1512    0.6857   -3.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5605    0.3571    2.1108 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2736   -1.3452   -2.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160   -0.3806   -1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344    1.0053    2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7272    3.4422    2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7329    2.3926    3.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089    3.2443    2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9766    1.9942    3.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2211    0.1572    2.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4093    0.6819    0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495   -1.6642    0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7576   -2.7226    1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381   -2.1091    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7302   -2.2738   -1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7687   -2.6147    0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3008   -1.0103   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7687   -3.2596   -0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974    0.7101   -0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7634    0.8825   -0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5215   -0.3431   -2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054    1.3373   -2.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995   -1.1802   -2.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091    1.7632   -3.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330    0.2923   -3.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2926    0.4756   -4.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7010    0.2502    3.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  1  0
 22 20  1  0
 20 21  1  0
 20 17  1  0
 17 18  1  0
 17 19  1  6
 17 15  1  0
 15 16  2  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  2  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  2  0
  3  2  1  0
  2  1  2  3
  6 24  1  0
  2 22  1  0
 24 12  1  0
 24  9  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 22 45  1  6
 20 41  1  1
 21 42  1  0
 21 43  1  0
 21 44  1  0
 18 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 13 35  1  0
 13 36  1  0
 11 34  1  0
 10 32  1  0
 10 33  1  0
  8 30  1  0
  8 31  1  0
  7 28  1  0
  7 29  1  0
  6 27  1  1
  1 25  1  0
  1 26  1  0
 24 49  1  1
M  END


  Mrv1652304282200352D          

 24 26  0  0  1  0            999 V2000
    2.4170   -1.7627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6634   -1.4269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499   -0.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5569   -0.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692   -1.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761   -1.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3283   -0.7087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352   -0.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875   -0.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3899   -1.6651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8377   -2.2781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0924   -3.0628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5402   -3.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7949   -4.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333   -3.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1811   -4.1168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4786   -2.7192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6717   -2.5474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5234   -2.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112   -2.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8993   -3.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446   -2.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1831   -1.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0218   -2.1956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  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  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
 12 21  1  1  0  0  0
 11 22  1  1  0  0  0
 10 23  1  1  0  0  0
 10 24  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0051186

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)C1=C)[C@@H]23

> <INCHI_IDENTIFIER>
InChI=1S/C18H25NO5/c1-10-11(2)16(20)24-14-6-8-19-7-5-13(15(14)19)9-23-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3/t10-,12+,14+,15+,18+/m0/s1

> <INCHI_KEY>
FLUOSFVUPTUYEX-QHOAOGIMSA-N

> <FORMULA>
C18H25NO5

> <MOLECULAR_WEIGHT>
335.4

> <EXACT_MASS>
335.173272909

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
35.10195736544048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,5R,6R,7R,17R)-7-hydroxy-5,6,7-trimethyl-4-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.0^{14,17}]heptadec-11-ene-3,8-dione

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.544246717

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.36258775790754

> <JCHEM_PKA_STRONGEST_BASIC>
7.136068730310305

> <JCHEM_POLAR_SURFACE_AREA>
76.07000000000001

> <JCHEM_REFRACTIVITY>
88.28169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5R,6R,7R,17R)-7-hydroxy-5,6,7-trimethyl-4-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.0^{14,17}]heptadec-11-ene-3,8-dione

> <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  C   UNK     0       4.512  -3.290   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       3.105  -2.664   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       3.266  -1.132   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.773  -0.812   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.542  -2.146   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.049  -2.467   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.080  -1.323   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.586  -1.643   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.617  -0.499   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      10.061  -3.108   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.030  -4.252   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.506  -5.717   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.475  -6.861   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.950  -8.326   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.969  -6.541   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.938  -7.685   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.493  -5.076   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.987  -4.755   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.844  -5.142   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.074  -3.808   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.012  -6.038   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.537  -4.573   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.542  -2.684   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.241  -4.099   0.000  0.00  0.00           O+0
CONECT    1    2    5   18                                                  
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    1    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   23   24                                             
CONECT   11   10   12   22                                                  
CONECT   12   11   13   21                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17    1   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19    2                                                       
CONECT   21   12                                                            
CONECT   22   11                                                            
CONECT   23   10                                                            
CONECT   24   10                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₅NO₅

Average Mass

335.4000 Da

Monoisotopic Mass

335.17327 Da

IUPAC Name

(1R,5R,6R,7R,17R)-7-hydroxy-5,6,7-trimethyl-4-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.0^{14,17}]heptadec-11-ene-3,8-dione

Traditional Name

(1R,5R,6R,7R,17R)-7-hydroxy-5,6,7-trimethyl-4-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.0^{14,17}]heptadec-11-ene-3,8-dione

CAS Registry Number

Not Available

SMILES

C[C@@H]1[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)C1=C)[C@@H]23

InChI Identifier

InChI=1S/C18H25NO5/c1-10-11(2)16(20)24-14-6-8-19-7-5-13(15(14)19)9-23-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3/t10-,12+,14+,15+,18+/m0/s1

InChI Key

FLUOSFVUPTUYEX-QHOAOGIMSA-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
Osyris alba	LOTUS Database	35616633
Senecio ceratophylloides	LOTUS Database	35616633
Senecio inaequidens	LOTUS Database	35616633
Senecio jacobaea	LOTUS Database	35616633
Senecio selloi	LOTUS Database	35616633
Senecio seratophiloides	Plant	KNApSAcK
Senecio vernalis	Plant	KNApSAcK
Senecio vulgaris	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Senecionan-skeleton
Macrolide
Alkaloid or derivatives
Pyrrolizine
Dicarboxylic acid or derivatives
N-alkylpyrrolidine
Pyrrolidine
Pyrroline
Tertiary alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Amino acid or derivatives
Carboxylic acid ester
Lactone
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Amine
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

macrolide (CHEBI:9109 )
Pyrrolizidine alkaloids (C10393 )

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	1.22	ALOGPS
logP	1.54	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	12.36	ChemAxon
pKa (Strongest Basic)	7.14	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	76.07 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	88.28 m³·mol⁻¹	ChemAxon
Polarizability	35.1 Å³	ChemAxon
Number of Rings	3	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

C00002118

Chemspider ID

391104

KEGG Compound ID

C10393

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

442764

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

rw1080071

References

General References

Izcara S, Casado N, Morante-Zarcero S, Perez-Quintanilla D, Sierra I: Miniaturized and modified QuEChERS method with mesostructured silica as clean-up sorbent for pyrrolizidine alkaloids determination in aromatic herbs. Food Chem. 2022 Jun 30;380:132189. doi: 10.1016/j.foodchem.2022.132189. Epub 2022 Jan 21. [PubMed:35086011 ]
Izcara S, Casado N, Morante-Zarcero S, Sierra I: A Miniaturized QuEChERS Method Combined with Ultrahigh Liquid Chromatography Coupled to Tandem Mass Spectrometry for the Analysis of Pyrrolizidine Alkaloids in Oregano Samples. Foods. 2020 Sep 18;9(9). pii: foods9091319. doi: 10.3390/foods9091319. [PubMed:32962136 ]
Pelser PB, de Vos H, Theuring C, Beuerle T, Vrieling K, Hartmann T: Frequent gain and loss of pyrrolizidine alkaloids in the evolution of Senecio section Jacobaea (Asteraceae). Phytochemistry. 2005 Jun;66(11):1285-95. doi: 10.1016/j.phytochem.2005.04.015. [PubMed:15904942 ]

Showing NP-Card for Senecivernine (NP0051186)

MOL for NP0051186 (Senecivernine)

3D MOL for NP0051186 (Senecivernine)

3D SDF for NP0051186 (Senecivernine)

3D-SDF for NP0051186 (Senecivernine)

PDB for NP0051186 (Senecivernine)

3D PDB for NP0051186 (Senecivernine)

SMILES for NP0051186 (Senecivernine)

INCHI for NP0051186 (Senecivernine)

Structure for NP0051186 (Senecivernine)

3D Structure for NP0051186 (Senecivernine)