NP-MRD: Showing NP-Card for sescandelin B (NP0043310)

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Record Information

Version

2.0

Created at

2021-06-21 00:45:20 UTC

Updated at

2021-06-30 00:18:55 UTC

NP-MRD ID

NP0043310

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sescandelin B

Provided By

JEOL Database JEOL Logo

Description

Sescandelin B belongs to the class of organic compounds known as isocoumarins and derivatives. These are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1. sescandelin B is found in Clonostachys candelabrum and Penicillium sp.. It was first documented in 2020 (PMID: 32608264). Based on a literature review very few articles have been published on Sescandelin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102453D          

 26 27  0  0  0  0            999 V2000
   -1.6327   -0.8332    2.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871   -0.3563    1.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124   -1.4316    0.8704 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4115   -1.2627    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1102   -2.2044   -0.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378    0.1165   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535    0.3473   -1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816   -0.6476   -1.5983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1802    1.6343   -1.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839    2.6903   -1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537    3.9720   -1.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756    2.4769   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9347    1.1841    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2288    0.9250    0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0317    2.0910    1.5138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8234    2.6461    0.4734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773   -1.8135    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4990   -0.1681    2.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3153   -0.9354    3.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3606   -1.5108   -1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451    1.7876   -2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366    3.9721   -2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6830    3.3465   -0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3799    2.8728    1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012    1.8164    2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712    1.9099    0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  2  0  0  0  0
 12 10  1  0  0  0  0
 13 14  1  0  0  0  0
  6  4  1  0  0  0  0
  4  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  2  0  0  0  0
 13  6  1  0  0  0  0
  7  8  1  0  0  0  0
  4  5  2  0  0  0  0
  9  7  1  0  0  0  0
  2  1  1  0  0  0  0
  7  6  2  0  0  0  0
 10 11  1  0  0  0  0
 10  9  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 26  1  0  0  0  0
  9 21  1  0  0  0  0
 12 23  1  0  0  0  0
  8 20  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
 11 22  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END


  Mrv1652306212102453D          

 26 27  0  0  0  0            999 V2000
   -1.6327   -0.8332    2.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871   -0.3563    1.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124   -1.4316    0.8704 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4115   -1.2627    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1102   -2.2044   -0.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378    0.1165   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535    0.3473   -1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816   -0.6476   -1.5983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1802    1.6343   -1.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839    2.6903   -1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537    3.9720   -1.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756    2.4769   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9347    1.1841    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2288    0.9250    0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0317    2.0910    1.5138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8234    2.6461    0.4734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773   -1.8135    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4990   -0.1681    2.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3153   -0.9354    3.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3606   -1.5108   -1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451    1.7876   -2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366    3.9721   -2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6830    3.3465   -0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3799    2.8728    1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012    1.8164    2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712    1.9099    0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  2  0  0  0  0
 12 10  1  0  0  0  0
 13 14  1  0  0  0  0
  6  4  1  0  0  0  0
  4  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  2  0  0  0  0
 13  6  1  0  0  0  0
  7  8  1  0  0  0  0
  4  5  2  0  0  0  0
  9  7  1  0  0  0  0
  2  1  1  0  0  0  0
  7  6  2  0  0  0  0
 10 11  1  0  0  0  0
 10  9  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 26  1  0  0  0  0
  9 21  1  0  0  0  0
 12 23  1  0  0  0  0
  8 20  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
 11 22  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043310

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(=O)OC(=C(C2=C1[H])C([H])([H])O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O5/c1-5-8(4-12)7-2-6(13)3-9(14)10(7)11(15)16-5/h2-3,12-14H,4H2,1H3

> <INCHI_KEY>
SIGBMSMENCGPQO-UHFFFAOYSA-N

> <FORMULA>
C11H10O5

> <MOLECULAR_WEIGHT>
222.196

> <EXACT_MASS>
222.052823422

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.132291504713407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,8-dihydroxy-4-(hydroxymethyl)-3-methyl-1H-isochromen-1-one

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
1.3169558463333333

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.201925459611253

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.363871241107217

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8874466465346185

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
57.3236

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,8-dihydroxy-4-(hydroxymethyl)-3-methylisochromen-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.633  -0.833   2.165  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.487  -0.356   1.320  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.312  -1.432   0.870  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.412  -1.263   0.091  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.110  -2.204  -0.273  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.738   0.117  -0.318  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.853   0.347  -1.145  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.682  -0.648  -1.598  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.180   1.634  -1.558  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.384   2.690  -1.145  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.654   3.972  -1.523  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.276   2.477  -0.326  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.935   1.184   0.111  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.229   0.925   0.991  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.032   2.091   1.514  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.823   2.646   0.473  0.00  0.00           O+0
HETATM   17  H   UNK     0      -1.977  -1.813   1.817  0.00  0.00           H+0
HETATM   18  H   UNK     0      -2.499  -0.168   2.119  0.00  0.00           H+0
HETATM   19  H   UNK     0      -1.315  -0.935   3.208  0.00  0.00           H+0
HETATM   20  H   UNK     0       3.361  -1.511  -1.252  0.00  0.00           H+0
HETATM   21  H   UNK     0       4.045   1.788  -2.195  0.00  0.00           H+0
HETATM   22  H   UNK     0       3.437   3.972  -2.100  0.00  0.00           H+0
HETATM   23  H   UNK     0       0.683   3.346  -0.050  0.00  0.00           H+0
HETATM   24  H   UNK     0      -0.380   2.873   1.919  0.00  0.00           H+0
HETATM   25  H   UNK     0      -1.701   1.816   2.333  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.271   1.910   0.023  0.00  0.00           H+0
CONECT    1    2   17   18   19                                             
CONECT    2    3   14    1                                                  
CONECT    3    4    2                                                       
CONECT    4    6    3    5                                                  
CONECT    5    4                                                            
CONECT    6    4   13    7                                                  
CONECT    7    8    9    6                                                  
CONECT    8    7   20                                                       
CONECT    9    7   10   21                                                  
CONECT   10   12   11    9                                                  
CONECT   11   10   22                                                       
CONECT   12   13   10   23                                                  
CONECT   13   12   14    6                                                  
CONECT   14   13    2   15                                                  
CONECT   15   14   16   24   25                                             
CONECT   16   15   26                                                       
CONECT   17    1                                                            
CONECT   18    1                                                            
CONECT   19    1                                                            
CONECT   20    8                                                            
CONECT   21    9                                                            
CONECT   22   11                                                            
CONECT   23   12                                                            
CONECT   24   15                                                            
CONECT   25   15                                                            
CONECT   26   16                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₁H₁₀O₅

Average Mass

222.1960 Da

Monoisotopic Mass

222.05282 Da

IUPAC Name

6,8-dihydroxy-4-(hydroxymethyl)-3-methyl-1H-isochromen-1-one

Traditional Name

6,8-dihydroxy-4-(hydroxymethyl)-3-methylisochromen-1-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C2C(=O)OC(=C(C2=C1[H])C([H])([H])O[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C11H10O5/c1-5-8(4-12)7-2-6(13)3-9(14)10(7)11(15)16-5/h2-3,12-14H,4H2,1H3

InChI Key

SIGBMSMENCGPQO-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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, 50 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, dmso, 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
Clonostachys candelabrum	LOTUS Database	35616633
Penicillium sp.	JEOL database	Qi, J., et al, J. Nat. Prod. 76, 571 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isocoumarins and derivatives. These are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isocoumarins and derivatives

Sub Class

Not Available

Direct Parent

Isocoumarins and derivatives

Alternative Parents

Substituents

Isocoumarin
Benzopyran
2-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Lactone
Oxacycle
Organoheterocyclic compound
Aromatic alcohol
Alcohol
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen 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	0.89	ALOGPS
logP	1.32	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	8.36	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	57.32 m³·mol⁻¹	ChemAxon
Polarizability	21.13 Å³	ChemAxon
Number of Rings	2	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

57473000

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71435035

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Quang TH, Phong NV, Hanh TTH, Cuong NX, Ngan NTT, Oh H, Nam NH, Van Minh C: Cytotoxic and immunomodulatory phenol derivatives from a marine sponge-derived fungus Ascomycota sp. VK12. Nat Prod Res. 2020 Jul 1:1-7. doi: 10.1080/14786419.2020.1786829. [PubMed:32608264 ]
Qi, J., et al. (2013). Qi, J., et al, J. Nat. Prod. 76, 571 (2013). J. Nat. Prod..

Showing NP-Card for sescandelin B (NP0043310)

MOL for NP0043310 (sescandelin B)

3D MOL for NP0043310 (sescandelin B)

3D SDF for NP0043310 (sescandelin B)

3D-SDF for NP0043310 (sescandelin B)

PDB for NP0043310 (sescandelin B)

3D PDB for NP0043310 (sescandelin B)

SMILES for NP0043310 (sescandelin B)

INCHI for NP0043310 (sescandelin B)

Structure for NP0043310 (sescandelin B)

3D Structure for NP0043310 (sescandelin B)