NP-MRD: Showing NP-Card for Angularine (NP0051154)

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Record Information

Version

2.0

Created at

2022-04-27 22:33:55 UTC

Updated at

2022-04-27 22:33:55 UTC

NP-MRD ID

NP0051154

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Angularine

Description

Neoangularine belongs to the class of organic compounds known as pyrrolizidines. Pyrrolizidines are compounds containing a pyrrolizidine, which is a bicyclic ring system made up of two fused pyrrolidine ring sharing a nitrogen atom. Angularine is found in Senecio angulatus and Senecio syringifolius. Based on a literature review very few articles have been published on Neoangularine.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
   -2.2764   -1.3345   -1.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0190   -0.6805   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117    0.6829   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562    1.5530    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318    2.4397    0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5537    2.5357   -0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101    1.5346    1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7085    2.0973    2.7035 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7853    0.9767    1.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667    1.1303    0.8154 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9255    2.2782   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6324    1.6981   -1.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410    0.3045   -1.3491 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1982   -0.6155   -1.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916   -1.8677   -1.0582 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1872   -2.5037   -0.7976 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3445   -1.3379    0.2291 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9742   -1.8761    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2221   -1.6100    1.3891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0865   -1.7149    1.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654   -2.1867    2.8493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688   -1.3778    0.8761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2670   -0.6050    1.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9082   -2.6284    0.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899    0.0763    0.0670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6575   -2.3557   -1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164   -0.8768   -2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941    1.1617   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824    0.5809   -1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4636    3.1260    1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849    3.1629   -1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047    1.5161   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4187    3.0073    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180    1.4954    1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789    2.4899   -0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003    3.1906    0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7258    1.8302   -1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886    2.1855   -2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0027   -0.8257   -2.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241   -0.2455   -1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310   -2.5255   -1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3418   -3.1661   -1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330   -1.7485    1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636   -3.0051    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4651   -1.5967   -0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7373   -1.3693    2.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0846   -0.1895    1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7792    0.1032    2.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508   -3.1396    1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7058    0.2256    0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  2 22  1  0
 22 23  1  0
 22 24  1  6
 22 20  1  0
 20 21  2  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 15  1  0
 15 16  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  7  1  0
  7  8  2  0
 10 25  1  0
  7  4  1  0
 25 17  1  0
 25 13  1  0
  6 31  1  0
  6 32  1  0
  6 33  1  0
  5 30  1  0
  3 28  1  0
  3 29  1  0
  1 26  1  0
  1 27  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 18 44  1  0
 18 45  1  0
 17 43  1  1
 15 41  1  6
 16 42  1  0
 14 39  1  0
 14 40  1  0
 12 37  1  0
 12 38  1  0
 11 35  1  0
 11 36  1  0
 10 34  1  1
 25 50  1  6
M  END


  Mrv1652304282200332D          

 25 27  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  2  0  0  0  0  0  0  0  0  0
    2.9692   -1.1498    0.0000 C   0  0  2  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  1  0  0  0  0  0  0  0  0  0
    4.8377   -2.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0308   -2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0924   -3.0628    0.0000 C   0  0  0  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
    5.6018   -4.6322    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
    6.1831   -1.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0218   -2.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927    0.3184    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  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  6  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  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
  2 22  1  0  0  0  0
 10 23  1  6  0  0  0
 10 24  1  1  0  0  0
  4 25  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0051154

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C1/CC(=C)[C@@](C)(O)C(=O)OC[C@H]2[C@H](O)CN3CC[C@@H](OC1=O)[C@@H]23

> <INCHI_IDENTIFIER>
InChI=1S/C18H25NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-13(20)8-19-6-5-14(15(12)19)25-16(11)21/h4,12-15,20,23H,2,5-9H2,1,3H3/b11-4+/t12-,13+,14+,15+,18+/m0/s1

> <INCHI_KEY>
MCWACAVORNFEFS-OBAGGSNVSA-N

> <FORMULA>
C18H25NO6

> <MOLECULAR_WEIGHT>
351.399

> <EXACT_MASS>
351.168187529

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.78722340383812

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4E,7R,11S,12S,17R)-4-ethylidene-7,12-dihydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.0^{14,17}]heptadecane-3,8-dione

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
0.6177136366666659

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.453181290153623

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.0376994717229

> <JCHEM_PKA_STRONGEST_BASIC>
8.500334843452741

> <JCHEM_POLAR_SURFACE_AREA>
96.30000000000001

> <JCHEM_REFRACTIVITY>
89.544

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4E,7R,11S,12S,17R)-4-ethylidene-7,12-dihydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.0^{14,17}]heptadecane-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       7.524  -3.932   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.506  -5.717   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.475  -6.861   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.950  -8.326   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.457  -8.647   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.969  -6.541   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.938  -7.685   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.493  -5.076   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.987  -4.755   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.844  -5.142   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.074  -3.808   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      11.542  -2.684   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.241  -4.099   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.400   0.594   0.000  0.00  0.00           O+0
CONECT    1    2    5   20                                                  
CONECT    2    1    3   22                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   25                                                  
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   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19    1   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21    2                                                       
CONECT   23   10                                                            
CONECT   24   10                                                            
CONECT   25    4                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₅NO₆

Average Mass

351.3990 Da

Monoisotopic Mass

351.16819 Da

IUPAC Name

(1R,4E,7R,11S,12S,17R)-4-ethylidene-7,12-dihydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.0^{14,17}]heptadecane-3,8-dione

Traditional Name

(1R,4E,7R,11S,12S,17R)-4-ethylidene-7,12-dihydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.0^{14,17}]heptadecane-3,8-dione

CAS Registry Number

Not Available

SMILES

C\C=C1/CC(=C)[C@@](C)(O)C(=O)OC[C@H]2[C@H](O)CN3CC[C@@H](OC1=O)[C@@H]23

InChI Identifier

InChI=1S/C18H25NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-13(20)8-19-6-5-14(15(12)19)25-16(11)21/h4,12-15,20,23H,2,5-9H2,1,3H3/b11-4+/t12-,13+,14+,15+,18+/m0/s1

InChI Key

MCWACAVORNFEFS-OBAGGSNVSA-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
Senecio angulatus	Plant	KNApSAcK
Senecio syringifolius	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrrolizidines. Pyrrolizidines are compounds containing a pyrrolizidine, which is a bicyclic ring system made up of two fused pyrrolidine ring sharing a nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolizidines

Sub Class

Not Available

Direct Parent

Pyrrolizidines

Alternative Parents

Substituents

Pyrrolizidine
Dicarboxylic acid or derivatives
N-alkylpyrrolidine
Pyrrolidine
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Secondary alcohol
1,2-aminoalcohol
Carboxylic acid ester
Lactone
Oxacycle
Azacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organonitrogen compound
Organic nitrogen compound
Organooxygen compound
Organic oxygen compound
Carbonyl group
Alcohol
Amine
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	0.27	ALOGPS
logP	0.62	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	12.04	ChemAxon
pKa (Strongest Basic)	8.5	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	89.54 m³·mol⁻¹	ChemAxon
Polarizability	35.79 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

Not Available

Chemspider ID

52084920

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22524559

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Angularine (NP0051154)

MOL for NP0051154 (Angularine)

3D MOL for NP0051154 (Angularine)

3D SDF for NP0051154 (Angularine)

3D-SDF for NP0051154 (Angularine)

PDB for NP0051154 (Angularine)

3D PDB for NP0051154 (Angularine)

SMILES for NP0051154 (Angularine)

INCHI for NP0051154 (Angularine)

Structure for NP0051154 (Angularine)

3D Structure for NP0051154 (Angularine)