NP-MRD: Showing NP-Card for (3r)-4,6-dimethoxy-3-{5-methoxy-4-oxo-6-[(1e)-prop-1-en-1-yl]pyran-3-yl}-3h-2-benzofuran-1-one (NP0167801)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 03:28:13 UTC

Updated at

2022-09-03 03:28:13 UTC

NP-MRD ID

NP0167801

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r)-4,6-dimethoxy-3-{5-methoxy-4-oxo-6-[(1e)-prop-1-en-1-yl]pyran-3-yl}-3h-2-benzofuran-1-one

Description

Methoxyvermistatin belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone. (3r)-4,6-dimethoxy-3-{5-methoxy-4-oxo-6-[(1e)-prop-1-en-1-yl]pyran-3-yl}-3h-2-benzofuran-1-one was first documented in 2014 (PMID: 24955555). Based on a literature review very few articles have been published on Methoxyvermistatin (PMID: 25116120).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032205282D          

 26 28  0  0  1  0            999 V2000
   -0.9429   -5.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -4.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -3.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -1.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -3.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -2.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 12 21  1  0  0  0  0
  8 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  4 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 44 46  0  0  0  0  0  0  0  0999 V2000
   -6.2281    2.1594    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8699    1.8395   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1990    0.7633    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729    0.4750   -0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870    1.2657   -1.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0898    1.0293   -1.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3975   -0.0995   -1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566   -0.3591   -1.8968 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0996   -1.6721   -2.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290   -2.3052   -1.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699   -3.4922   -1.8534 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951   -1.3428   -0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7442   -1.4363    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1263   -0.3969    0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738   -0.4750    1.8579 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8704   -1.7118    1.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4179    0.7872    0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623    0.8964   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6562    2.0823   -0.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407    3.2283    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0039   -0.1544   -0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9651   -0.9528   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373   -1.9784   -0.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2285   -0.6556    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8463   -1.4794    0.9565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6708   -2.5668    0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4652    3.2111   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2772    2.0662    1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9407    1.4746   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3654    2.4785   -0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6828    0.1226    0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6142    1.6801   -2.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792    0.3326   -2.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2820   -2.3738    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1614   -1.9792    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7356   -1.6667    2.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1828   -2.5149    2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6623    1.6597    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981    3.1162    1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0290    3.4678    0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005    4.0836    0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2514   -3.1745   -0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -3.2210    1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6752   -2.2110    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 15 14  1  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  4 24  2  0
 24 25  1  0
 25 26  1  0
 24 22  1  0
 22 23  2  0
 13 14  1  0
 22  7  1  0
 12 21  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 20 39  1  0
 20 40  1  0
 20 41  1  0
  8 33  1  6
 13 34  1  0
  6 32  1  0
  3 31  1  0
  2 30  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 26 42  1  0
 26 43  1  0
 26 44  1  0
M  END


  Mrv1652309032205282D          

 26 28  0  0  1  0            999 V2000
   -0.9429   -5.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -4.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -3.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -1.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -3.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -2.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 12 21  1  0  0  0  0
  8 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  4 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0167801

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(OC)=C2[C@@H](OC(=O)C2=C1)C1=COC(\C=C\C)=C(OC)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O7/c1-5-6-13-18(24-4)16(20)12(9-25-13)17-15-11(19(21)26-17)7-10(22-2)8-14(15)23-3/h5-9,17H,1-4H3/b6-5+/t17-/m0/s1

> <INCHI_KEY>
CFDIKEGTRYTKPN-RTRPANQVSA-N

> <FORMULA>
C19H18O7

> <MOLECULAR_WEIGHT>
358.346

> <EXACT_MASS>
358.10525292

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.83337017991373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-4,6-dimethoxy-3-{5-methoxy-4-oxo-6-[(1E)-prop-1-en-1-yl]-4H-pyran-3-yl}-1,3-dihydro-2-benzofuran-1-one

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
2.326063193333334

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.160307786966225

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3720162585706115

> <JCHEM_POLAR_SURFACE_AREA>
80.29000000000002

> <JCHEM_REFRACTIVITY>
95.66579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-4,6-dimethoxy-3-{5-methoxy-4-oxo-6-[(1E)-prop-1-en-1-yl]pyran-3-yl}-3H-2-benzofuran-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.760 -10.192   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.284  -8.727   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.222  -8.407   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.698  -6.943   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.204  -6.622   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.680  -5.158   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.220  -1.303   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.650   1.408   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.591   0.237   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.591   1.777   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.924  -4.383   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.590  -5.153   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.143  -4.334   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.887  -3.189   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.333  -5.798   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.839  -6.118   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.869  -4.974   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   24                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   22                                                  
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   12    8                                                  
CONECT   22    7   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22    4   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₁₈O₇

Average Mass

358.3460 Da

Monoisotopic Mass

358.10525 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(OC)=C2[C@@H](OC(=O)C2=C1)C1=COC(\C=C\C)=C(OC)C1=O

InChI Identifier

InChI=1S/C19H18O7/c1-5-6-13-18(24-4)16(20)12(9-25-13)17-15-11(19(21)26-17)7-10(22-2)8-14(15)23-3/h5-9,17H,1-4H3/b6-5+/t17-/m0/s1

InChI Key

CFDIKEGTRYTKPN-RTRPANQVSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Benzofuranones

Direct Parent

Benzofuranones

Alternative Parents

Substituents

Isobenzofuranone
Benzofuranone
Phthalide
Isocoumaran
Anisole
Phenol ether
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Lactone
Carboxylic acid ester
Cyclic ketone
Oxacycle
Ether
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
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	2.77	ALOGPS
logS	-4.2	ALOGPS

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

23076622

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23643319

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu Z, Xia G, Chen S, Liu Y, Li H, She Z: Eurothiocin A and B, sulfur-containing benzofurans from a soft coral-derived fungus Eurotium rubrum SH-823. Mar Drugs. 2014 Jun 20;12(6):3669-80. doi: 10.3390/md12063669. [PubMed:24955555 ]
Liu Y, Xia G, Li H, Ma L, Ding B, Lu Y, He L, Xia X, She Z: Vermistatin derivatives with alpha-glucosidase inhibitory activity from the mangrove endophytic fungus Penicillium sp. HN29-3B1. Planta Med. 2014 Jul;80(11):912-7. doi: 10.1055/s-0034-1382859. Epub 2014 Aug 12. [PubMed:25116120 ]
LOTUS database [Link]

Showing NP-Card for (3r)-4,6-dimethoxy-3-{5-methoxy-4-oxo-6-[(1e)-prop-1-en-1-yl]pyran-3-yl}-3h-2-benzofuran-1-one (NP0167801)

MOL for NP0167801 ((3r)-4,6-dimethoxy-3-{5-methoxy-4-oxo-6-[(1e)-prop-1-en-1-yl]pyran-3-yl}-3h-2-benzofuran-1-one)

3D MOL for NP0167801 ((3r)-4,6-dimethoxy-3-{5-methoxy-4-oxo-6-[(1e)-prop-1-en-1-yl]pyran-3-yl}-3h-2-benzofuran-1-one)

3D SDF for NP0167801 ((3r)-4,6-dimethoxy-3-{5-methoxy-4-oxo-6-[(1e)-prop-1-en-1-yl]pyran-3-yl}-3h-2-benzofuran-1-one)

3D-SDF for NP0167801 ((3r)-4,6-dimethoxy-3-{5-methoxy-4-oxo-6-[(1e)-prop-1-en-1-yl]pyran-3-yl}-3h-2-benzofuran-1-one)

PDB for NP0167801 ((3r)-4,6-dimethoxy-3-{5-methoxy-4-oxo-6-[(1e)-prop-1-en-1-yl]pyran-3-yl}-3h-2-benzofuran-1-one)

3D PDB for NP0167801 ((3r)-4,6-dimethoxy-3-{5-methoxy-4-oxo-6-[(1e)-prop-1-en-1-yl]pyran-3-yl}-3h-2-benzofuran-1-one)

SMILES for NP0167801 ((3r)-4,6-dimethoxy-3-{5-methoxy-4-oxo-6-[(1e)-prop-1-en-1-yl]pyran-3-yl}-3h-2-benzofuran-1-one)

INCHI for NP0167801 ((3r)-4,6-dimethoxy-3-{5-methoxy-4-oxo-6-[(1e)-prop-1-en-1-yl]pyran-3-yl}-3h-2-benzofuran-1-one)

Structure for NP0167801 ((3r)-4,6-dimethoxy-3-{5-methoxy-4-oxo-6-[(1e)-prop-1-en-1-yl]pyran-3-yl}-3h-2-benzofuran-1-one)

3D Structure for NP0167801 ((3r)-4,6-dimethoxy-3-{5-methoxy-4-oxo-6-[(1e)-prop-1-en-1-yl]pyran-3-yl}-3h-2-benzofuran-1-one)