NP-MRD: Showing NP-Card for Kynapcin-13 (NP0004325)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 01:49:16 UTC

Updated at

2021-07-15 16:48:53 UTC

NP-MRD ID

NP0004325

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kynapcin-13

Provided By

NPAtlas

Description

Kynapcin-13 is found in Polyozellus multiplex. Kynapcin-13 was first documented in 2002 (PMID: 12243451). Based on a literature review very few articles have been published on 2,3-dimethyl 5,6-dihydroxy-1-benzofuran-2,3-dicarboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118053D          

 29 30  0  0  0  0            999 V2000
   -4.1578   -3.1132    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004   -2.7123    0.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4332   -1.3485    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3694   -0.5622    0.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0497   -0.9814   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724   -1.8790   -0.2189 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813   -1.3113   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513   -1.8664   -0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3971   -0.9903   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719   -1.5331   -0.7370 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293    0.3494   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    1.2043   -0.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670    0.8829   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847    0.0532   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4804    0.2614    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1191    1.5472    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442    1.7452    0.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388    2.7207    0.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457    3.9809    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7801   -2.2022    0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2104   -3.7771    1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4062   -3.6640   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293   -2.9258   -0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4968   -0.9797   -0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2666    2.1923   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087    1.9423   -0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520    4.3751   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9006    3.8941    1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400    4.6974    0.8665 H   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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 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
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15  5  2  0  0  0  0
 14  7  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END

     RDKit          3D

 29 30  0  0  0  0  0  0  0  0999 V2000
   -4.1578   -3.1132    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004   -2.7123    0.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4332   -1.3485    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3694   -0.5622    0.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0497   -0.9814   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724   -1.8790   -0.2189 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813   -1.3113   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513   -1.8664   -0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3971   -0.9903   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719   -1.5331   -0.7370 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293    0.3494   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    1.2043   -0.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670    0.8829   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847    0.0532   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4804    0.2614    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1191    1.5472    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442    1.7452    0.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388    2.7207    0.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457    3.9809    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7801   -2.2022    0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2104   -3.7771    1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4062   -3.6640   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293   -2.9258   -0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4968   -0.9797   -0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2666    2.1923   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087    1.9423   -0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520    4.3751   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9006    3.8941    1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400    4.6974    0.8665 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  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 15  5  2  0
 14  7  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  8 23  1  0
 10 24  1  0
 12 25  1  0
 13 26  1  0
 19 27  1  0
 19 28  1  0
 19 29  1  0
M  END


  Mrv1652306242118053D          

 29 30  0  0  0  0            999 V2000
   -4.1578   -3.1132    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004   -2.7123    0.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4332   -1.3485    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3694   -0.5622    0.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0497   -0.9814   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724   -1.8790   -0.2189 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813   -1.3113   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513   -1.8664   -0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3971   -0.9903   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719   -1.5331   -0.7370 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293    0.3494   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    1.2043   -0.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670    0.8829   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847    0.0532   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4804    0.2614    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1191    1.5472    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442    1.7452    0.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388    2.7207    0.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457    3.9809    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7801   -2.2022    0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2104   -3.7771    1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4062   -3.6640   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293   -2.9258   -0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4968   -0.9797   -0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2666    2.1923   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087    1.9423   -0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520    4.3751   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9006    3.8941    1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400    4.6974    0.8665 H   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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 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
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15  5  2  0  0  0  0
 14  7  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004325

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O7/c1-17-11(15)9-5-3-6(13)7(14)4-8(5)19-10(9)12(16)18-2/h3-4,13-14H,1-2H3

> <INCHI_KEY>
CGSINLRWTHVPKP-UHFFFAOYSA-N

> <FORMULA>
C12H10O7

> <MOLECULAR_WEIGHT>
266.205

> <EXACT_MASS>
266.042652662

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
25.334662681254287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dimethyl 5,6-dihydroxy-1-benzofuran-2,3-dicarboxylate

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.4521936249999998

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.441670917043403

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.275048173294515

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2195810103399354

> <JCHEM_POLAR_SURFACE_AREA>
106.2

> <JCHEM_REFRACTIVITY>
62.78900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dimethyl 5,6-dihydroxy-1-benzofuran-2,3-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 29 30  0  0  0  0  0  0  0  0999 V2000
   -4.1578   -3.1132    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004   -2.7123    0.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4332   -1.3485    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3694   -0.5622    0.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0497   -0.9814   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724   -1.8790   -0.2189 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813   -1.3113   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513   -1.8664   -0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3971   -0.9903   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719   -1.5331   -0.7370 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293    0.3494   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    1.2043   -0.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670    0.8829   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847    0.0532   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4804    0.2614    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1191    1.5472    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442    1.7452    0.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388    2.7207    0.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457    3.9809    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7801   -2.2022    0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2104   -3.7771    1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4062   -3.6640   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293   -2.9258   -0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4968   -0.9797   -0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2666    2.1923   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087    1.9423   -0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520    4.3751   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9006    3.8941    1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400    4.6974    0.8665 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  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 15  5  2  0
 14  7  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  8 23  1  0
 10 24  1  0
 12 25  1  0
 13 26  1  0
 19 27  1  0
 19 28  1  0
 19 29  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.158  -3.113   0.142  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.800  -2.712   0.022  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.433  -1.349   0.102  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.369  -0.562   0.282  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.050  -0.981  -0.025  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.072  -1.879  -0.219  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.081  -1.311  -0.301  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.351  -1.866  -0.498  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.397  -0.990  -0.540  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.672  -1.533  -0.737  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.229   0.349  -0.400  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.316   1.204  -0.448  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.967   0.883  -0.205  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.885   0.053  -0.155  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.480   0.261   0.022  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.119   1.547   0.212  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.344   1.745   0.372  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.339   2.721   0.228  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.946   3.981   0.412  0.00  0.00           C+0
HETATM   20  H   UNK     0      -4.780  -2.202   0.285  0.00  0.00           H+0
HETATM   21  H   UNK     0      -4.210  -3.777   1.037  0.00  0.00           H+0
HETATM   22  H   UNK     0      -4.406  -3.664  -0.786  0.00  0.00           H+0
HETATM   23  H   UNK     0       2.429  -2.926  -0.603  0.00  0.00           H+0
HETATM   24  H   UNK     0       5.497  -0.980  -0.782  0.00  0.00           H+0
HETATM   25  H   UNK     0       4.267   2.192  -0.353  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.809   1.942  -0.091  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.252   4.375  -0.586  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.901   3.894   1.005  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.240   4.697   0.867  0.00  0.00           H+0
CONECT    1    2   20   21   22                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9   23                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   24                                                       
CONECT   11    9   12   13                                                  
CONECT   12   11   25                                                       
CONECT   13   11   14   26                                                  
CONECT   14   13   15    7                                                  
CONECT   15   14   16    5                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   27   28   29                                             
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    8                                                            
CONECT   24   10                                                            
CONECT   25   12                                                            
CONECT   26   13                                                            
CONECT   27   19                                                            
CONECT   28   19                                                            
CONECT   29   19                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

RDKit          3D

29 30  0  0  0  0  0  0  0  0999 V2000
   -4.1578   -3.1132    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004   -2.7123    0.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4332   -1.3485    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3694   -0.5622    0.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0497   -0.9814   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724   -1.8790   -0.2189 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813   -1.3113   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513   -1.8664   -0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3971   -0.9903   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719   -1.5331   -0.7370 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293    0.3494   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    1.2043   -0.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670    0.8829   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847    0.0532   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4804    0.2614    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1191    1.5472    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442    1.7452    0.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388    2.7207    0.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457    3.9809    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7801   -2.2022    0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2104   -3.7771    1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4062   -3.6640   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293   -2.9258   -0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4968   -0.9797   -0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2666    2.1923   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087    1.9423   -0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520    4.3751   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9006    3.8941    1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400    4.6974    0.8665 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  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 15  5  2  0
 14  7  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  8 23  1  0
 10 24  1  0
 12 25  1  0
 13 26  1  0
 19 27  1  0
 19 28  1  0
 19 29  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2,3-Dimethyl 5,6-dihydroxy-1-benzofuran-2,3-dicarboxylic acid	Generator

Chemical Formula

C₁₂H₁₀O₇

Average Mass

266.2050 Da

Monoisotopic Mass

266.04265 Da

IUPAC Name

2,3-dimethyl 5,6-dihydroxy-1-benzofuran-2,3-dicarboxylate

Traditional Name

2,3-dimethyl 5,6-dihydroxy-1-benzofuran-2,3-dicarboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(C(=O)OC)C2=CC(O)=C(O)C=C2O1

InChI Identifier

InChI=1S/C12H10O7/c1-17-11(15)9-5-3-6(13)7(14)4-8(5)19-10(9)12(16)18-2/h3-4,13-14H,1-2H3

InChI Key

CGSINLRWTHVPKP-UHFFFAOYSA-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
Polyozellus multiplex	NPAtlas	12243451

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Not Available

Direct Parent

Benzofurans

Alternative Parents

Substituents

Furoic acid ester
Benzofuran
Furoic acid or derivatives
Furan-3-carboxylic acid ester
Furan-3-carboxylic acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Furan
Heteroaromatic compound
Methyl ester
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
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	1.27	ALOGPS
logP	1.45	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	8.28	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	106.2 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	62.79 m³·mol⁻¹	ChemAxon
Polarizability	25.33 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

NPAtlas ID

NPA017931

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00015071

Chemspider ID

8508574

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10333115

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kim SI, Park IH, Song KS: kynapcin-13 and -28, new benzofuran prolyl endopeptidase inhibitors from polyozellus multiplex. J Antibiot (Tokyo). 2002 Jul;55(7):623-8. doi: 10.7164/antibiotics.55.623. [PubMed:12243451 ]

Showing NP-Card for Kynapcin-13 (NP0004325)

MOL for NP0004325 (Kynapcin-13)

3D MOL for NP0004325 (Kynapcin-13)

3D SDF for NP0004325 (Kynapcin-13)

3D-SDF for NP0004325 (Kynapcin-13)

PDB for NP0004325 (Kynapcin-13)

3D PDB for NP0004325 (Kynapcin-13)

SMILES for NP0004325 (Kynapcin-13)

INCHI for NP0004325 (Kynapcin-13)

Structure for NP0004325 (Kynapcin-13)

3D Structure for NP0004325 (Kynapcin-13)