NP-MRD: Showing NP-Card for Svalbardine A (NP0044613)

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Record Information

Version

2.0

Created at

2022-02-24 21:09:00 UTC

Updated at

2026-02-14 12:01:41 UTC

NP-MRD ID

NP0044613

Natural Product DOI

https://doi.org/10.57994/6857

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Svalbardine A

Description

Svalbardine A belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group. Svalbardine A is found in Poaceicola sp. E1PB. Svalbardine A was first documented in 2020 (PMID: 33233893). Based on a literature review very few articles have been published on Svalbardine A.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 36 38  0  0  0  0  0  0  0  0999 V2000
   -1.7227    3.4864   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401    2.3352   -0.3505 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1735    2.0910    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4355    2.9781    1.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0062    0.9346    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004    1.1420    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042    0.1509   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6857    0.3888   -0.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535   -0.6870   -0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7993   -1.0926   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349   -1.3786   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556   -0.3206   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662   -0.6495    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7290    0.2837    0.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950    0.0102    0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9655    1.0904    0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814   -1.2443    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -2.2545   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0301   -3.4372   -0.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552   -1.9533   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3384   -3.0744   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875   -2.6611   -0.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947    3.5368    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5272    3.4549   -0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946    4.3657   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7834    2.1414    0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6018   -0.4386   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3091   -1.5692    0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4021   -0.9677   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812   -1.9272   -0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6100    1.7362    1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0622    1.7182   -0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9600    0.6902    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5388   -1.4977    0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347   -3.5340   -1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752   -3.8470    0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 20  2  0
 20 21  1  0
 21 22  1  0
 20 18  1  0
 18 19  2  0
 18 17  1  0
 17 15  2  0
 15 16  1  0
 15 14  1  0
 12  5  1  0
 14 13  1  0
 22 11  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  6 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 21 35  1  0
 21 36  1  0
 17 34  1  0
 16 31  1  0
 16 32  1  0
 16 33  1  0
M  END


  Mrv1652302242222092D          

 22 24  0  0  0  0            999 V2000
    1.1270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 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  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044613

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CC(OC)=CC2=C1C1=C(CO2)C(=O)C=C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O6/c1-8-4-12(17)11-7-21-13-6-9(19-2)5-10(16(18)20-3)14(13)15(11)22-8/h4-6H,7H2,1-3H3

> <INCHI_KEY>
JVDBGCYLIHXISY-UHFFFAOYSA-N

> <FORMULA>
C16H14O6

> <MOLECULAR_WEIGHT>
302.282

> <EXACT_MASS>
302.079038171

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.267404562939937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 8-methoxy-2-methyl-4-oxo-4H,5H-pyrano[3,2-c]chromene-10-carboxylate

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.412647640666668

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.508559226375174

> <JCHEM_POLAR_SURFACE_AREA>
71.06

> <JCHEM_REFRACTIVITY>
80.25990000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 8-methoxy-2-methyl-4-oxo-5H-pyrano[3,2-c]chromene-10-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-22         0                                  
HETATM    1  C   UNK     0       2.104   4.771   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.874   3.437   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.184   4.771   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.034   0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.414  -1.897   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.206   3.437   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.104   2.104   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11    5   13                                                  
CONECT   13   12   14   22                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   13                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₁₄O₆

Average Mass

302.2820 Da

Monoisotopic Mass

302.07904 Da

IUPAC Name

methyl 8-methoxy-2-methyl-4-oxo-4H,5H-pyrano[3,2-c]chromene-10-carboxylate

Traditional Name

methyl 8-methoxy-2-methyl-4-oxo-5H-pyrano[3,2-c]chromene-10-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC(OC)=CC2=C1C1=C(CO2)C(=O)C=C(C)O1

InChI Identifier

InChI=1S/C16H14O6/c1-8-4-12(17)11-7-21-13-6-9(19-2)5-10(16(18)20-3)14(13)15(11)22-8/h4-6H,7H2,1-3H3

InChI Key

JVDBGCYLIHXISY-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600.0, Methanol-d4, simulated)	[email protected]	Not Available	Not Available	2026-02-14	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.0, Methanol-d4, simulated)	[email protected]	Not Available	Not Available	2026-02-14	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Poaceicola sp. E1PB		Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

M-methoxybenzoic acids and derivatives

Alternative Parents

Substituents

M-methoxybenzoic acid or derivatives
1-benzopyran
Benzopyran
Anisole
Pyranone
Alkyl aryl ether
Pyran
Heteroaromatic compound
Methyl ester
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	1.85	ALOGPS
logP	1.41	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	71.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	80.26 m³·mol⁻¹	ChemAxon
Polarizability	30.27 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156581015

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

M Hussain FB, Al-Khdhairawi AAQ, Kok Sing H, Muhammad Low AL, Anouar EH, Thomas NF, Alias SA, Manshoor N, Weber JF: Structure Elucidation of the spiro-Polyketide Svalbardine B from the Arctic Fungal Endophyte Poaceicola sp. E1PB with Support from Extensive ESI-MS(n) Interpretation. J Nat Prod. 2020 Dec 24;83(12):3493-3501. doi: 10.1021/acs.jnatprod.9b01105. Epub 2020 Nov 25. [PubMed:33233893 ]
DOI: 10.1021/acs.jnatprod.9b01105
PMID: 33233893

Showing NP-Card for Svalbardine A (NP0044613)

MOL for NP0044613 (Svalbardine A)

3D MOL for NP0044613 (Svalbardine A)

3D SDF for NP0044613 (Svalbardine A)

3D-SDF for NP0044613 (Svalbardine A)

PDB for NP0044613 (Svalbardine A)

3D PDB for NP0044613 (Svalbardine A)

SMILES for NP0044613 (Svalbardine A)

INCHI for NP0044613 (Svalbardine A)

Structure for NP0044613 (Svalbardine A)

3D Structure for NP0044613 (Svalbardine A)