NP-MRD: Showing NP-Card for 2-[4-(3-chloro-1h-pyrrol-2-yl)-3-methylbuta-1,3-dien-1-yl]-6-methoxy-3-methyl-5-(2-methylbut-3-en-2-yl)pyran-4-one (NP0209732)

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Record Information

Version

2.0

Created at

2022-09-05 07:15:25 UTC

Updated at

2022-09-05 07:15:25 UTC

NP-MRD ID

NP0209732

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[4-(3-chloro-1h-pyrrol-2-yl)-3-methylbuta-1,3-dien-1-yl]-6-methoxy-3-methyl-5-(2-methylbut-3-en-2-yl)pyran-4-one

Description

2-[4-(3-Chloro-1H-pyrrol-2-yl)-3-methylbuta-1,3-dien-1-yl]-6-methoxy-3-methyl-5-(2-methylbut-3-en-2-yl)-4H-pyran-4-one belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. 2-[4-(3-chloro-1h-pyrrol-2-yl)-3-methylbuta-1,3-dien-1-yl]-6-methoxy-3-methyl-5-(2-methylbut-3-en-2-yl)pyran-4-one is found in Malbranchea cinnamomea. 2-[4-(3-Chloro-1H-pyrrol-2-yl)-3-methylbuta-1,3-dien-1-yl]-6-methoxy-3-methyl-5-(2-methylbut-3-en-2-yl)-4H-pyran-4-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171523272D          

 26 27  0  0  0  0            999 V2000
    0.6078    9.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    9.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    9.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    9.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    9.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    9.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    8.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    4.2803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    4.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281    4.5352    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   10.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762   10.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9262   10.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   11.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   11.7777    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
 10  8  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 14 18  2  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
  7 21  1  0  0  0  0
  4 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END

     RDKit          3D

 50 51  0  0  0  0  0  0  0  0999 V2000
   -5.1197    2.2508    0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6893    1.1173    1.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3832   -0.1188    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0033   -0.1576   -0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1215   -1.2227    1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396   -0.3194    0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0843    0.6072    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020    1.7877   -0.5099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6366    1.9038   -1.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7589    0.4302    0.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154   -0.6465    0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337   -0.8028    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760    0.0995   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4335    0.0128   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1735   -1.1185    0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0972    0.9666   -0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5463    0.9607   -0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4009    0.7976    0.1436 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6753    0.8715   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6773    1.0917   -1.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3618    1.1471   -2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7659    1.3997   -3.6460 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857   -1.6478    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3403   -2.8672    1.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776   -1.4665    1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0636   -2.3697    1.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2991    3.0791    1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2849    2.3806   -0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5305    1.0451    2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0435   -0.6021   -0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1522    0.7790   -1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4550   -0.9240   -1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1963   -0.8341    1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8754   -1.2533    2.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1798   -2.1663    0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672    2.2805   -2.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952    0.9197   -2.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914    2.6726   -2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162   -1.6531    0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5170    0.9672   -0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4077   -0.9730    1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1284   -1.3209   -0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759   -2.0509    0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732    1.7973   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    0.6389    1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5463    0.7683    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5621    1.2020   -2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0471   -3.5432    2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2797   -3.3794    0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093   -2.5365    2.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8  7  1  0
  7  6  2  0
  6 25  1  0
 25 26  2  0
 25 23  1  0
 23 24  1  0
 23 11  2  0
 11 10  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 21  2  0
 21 22  1  0
 21 20  1  0
 20 19  2  0
 19 18  1  0
  6  3  1  0
  3  4  1  0
  3  5  1  0
  3  2  1  0
  2  1  2  3
 10  7  1  0
 18 17  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 20 47  1  0
 19 46  1  0
 18 45  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  5 35  1  0
  2 29  1  0
  1 27  1  0
  1 28  1  0
M  END


  Mrv1533004171523272D          

 26 27  0  0  0  0            999 V2000
    0.6078    9.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    9.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    9.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    9.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    9.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    9.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    8.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    4.2803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    4.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281    4.5352    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   10.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762   10.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9262   10.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   11.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   11.7777    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
 10  8  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 14 18  2  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
  7 21  1  0  0  0  0
  4 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0209732

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C(=O)C(C)=C(O1)C=CC(C)=CC1=C(Cl)C=CN1)C(C)(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C21H24ClNO3/c1-7-21(4,5)18-19(24)14(3)17(26-20(18)25-6)9-8-13(2)12-16-15(22)10-11-23-16/h7-12,23H,1H2,2-6H3

> <INCHI_KEY>
QXYOCNYNBSRUJN-UHFFFAOYSA-N

> <FORMULA>
C21H24ClNO3

> <MOLECULAR_WEIGHT>
373.88

> <EXACT_MASS>
373.1444713

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.96801565103547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(3-chloro-1H-pyrrol-2-yl)-3-methylbuta-1,3-dien-1-yl]-6-methoxy-3-methyl-5-(2-methylbut-3-en-2-yl)-4H-pyran-4-one

> <ALOGPS_LOGP>
5.26

> <JCHEM_LOGP>
5.357465456333333

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.41673853496495

> <JCHEM_PKA_STRONGEST_BASIC>
-4.92125383653449

> <JCHEM_POLAR_SURFACE_AREA>
51.32

> <JCHEM_REFRACTIVITY>
118.99260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-(3-chloro-1H-pyrrol-2-yl)-3-methylbuta-1,3-dien-1-yl]-6-methoxy-3-methyl-5-(2-methylbut-3-en-2-yl)pyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       1.134  17.365   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.468  18.135   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.802  17.365   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.136  18.135   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.469  17.365   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.803  18.135   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.469  15.825   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.136  15.055   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.802  15.825   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.136  13.515   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.469  12.745   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.469  11.205   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.803  10.435   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.803   8.895   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       9.049   7.990   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       8.573   6.525   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.033   6.525   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.557   7.990   0.000  0.00  0.00           C+0
HETATM   19 Cl   UNK     0       5.092   8.466   0.000  0.00  0.00          Cl+0
HETATM   20  C   UNK     0       5.136  10.435   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.803  15.055   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.136  19.675   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.676  19.675   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.596  19.675   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.136  21.215   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.802  21.985   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5   22                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   21                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    3                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14   19                                                  
CONECT   19   18                                                            
CONECT   20   12                                                            
CONECT   21    7                                                            
CONECT   22    4   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄ClNO₃

Average Mass

373.8800 Da

Monoisotopic Mass

373.14447 Da

IUPAC Name

2-[4-(3-chloro-1H-pyrrol-2-yl)-3-methylbuta-1,3-dien-1-yl]-6-methoxy-3-methyl-5-(2-methylbut-3-en-2-yl)-4H-pyran-4-one

Traditional Name

2-[4-(3-chloro-1H-pyrrol-2-yl)-3-methylbuta-1,3-dien-1-yl]-6-methoxy-3-methyl-5-(2-methylbut-3-en-2-yl)pyran-4-one

CAS Registry Number

Not Available

SMILES

COC1=C(C(=O)C(C)=C(O1)C=CC(C)=CC1=C(Cl)C=CN1)C(C)(C)C=C

InChI Identifier

InChI=1S/C21H24ClNO3/c1-7-21(4,5)18-19(24)14(3)17(26-20(18)25-6)9-8-13(2)12-16-15(22)10-11-23-16/h7-12,23H,1H2,2-6H3

InChI Key

QXYOCNYNBSRUJN-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, 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

Species Name	Source	Reference
Malbranchea cinnamomea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Pyranones and derivatives

Alternative Parents

Substituents

Alkyl aryl ether
Pyranone
Aryl chloride
Aryl halide
Substituted pyrrole
Pyrrole
Vinylogous ester
Heteroaromatic compound
Cyclic ketone
Ether
Azacycle
Oxacycle
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	5.26	ALOGPS
logP	5.36	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	15.42	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	51.32 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	118.99 m³·mol⁻¹	ChemAxon
Polarizability	40.97 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

75056830

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[4-(3-chloro-1h-pyrrol-2-yl)-3-methylbuta-1,3-dien-1-yl]-6-methoxy-3-methyl-5-(2-methylbut-3-en-2-yl)pyran-4-one (NP0209732)

MOL for NP0209732 (2-[4-(3-chloro-1h-pyrrol-2-yl)-3-methylbuta-1,3-dien-1-yl]-6-methoxy-3-methyl-5-(2-methylbut-3-en-2-yl)pyran-4-one)

3D MOL for NP0209732 (2-[4-(3-chloro-1h-pyrrol-2-yl)-3-methylbuta-1,3-dien-1-yl]-6-methoxy-3-methyl-5-(2-methylbut-3-en-2-yl)pyran-4-one)

3D SDF for NP0209732 (2-[4-(3-chloro-1h-pyrrol-2-yl)-3-methylbuta-1,3-dien-1-yl]-6-methoxy-3-methyl-5-(2-methylbut-3-en-2-yl)pyran-4-one)

3D-SDF for NP0209732 (2-[4-(3-chloro-1h-pyrrol-2-yl)-3-methylbuta-1,3-dien-1-yl]-6-methoxy-3-methyl-5-(2-methylbut-3-en-2-yl)pyran-4-one)

PDB for NP0209732 (2-[4-(3-chloro-1h-pyrrol-2-yl)-3-methylbuta-1,3-dien-1-yl]-6-methoxy-3-methyl-5-(2-methylbut-3-en-2-yl)pyran-4-one)

3D PDB for NP0209732 (2-[4-(3-chloro-1h-pyrrol-2-yl)-3-methylbuta-1,3-dien-1-yl]-6-methoxy-3-methyl-5-(2-methylbut-3-en-2-yl)pyran-4-one)

SMILES for NP0209732 (2-[4-(3-chloro-1h-pyrrol-2-yl)-3-methylbuta-1,3-dien-1-yl]-6-methoxy-3-methyl-5-(2-methylbut-3-en-2-yl)pyran-4-one)

INCHI for NP0209732 (2-[4-(3-chloro-1h-pyrrol-2-yl)-3-methylbuta-1,3-dien-1-yl]-6-methoxy-3-methyl-5-(2-methylbut-3-en-2-yl)pyran-4-one)

Structure for NP0209732 (2-[4-(3-chloro-1h-pyrrol-2-yl)-3-methylbuta-1,3-dien-1-yl]-6-methoxy-3-methyl-5-(2-methylbut-3-en-2-yl)pyran-4-one)

3D Structure for NP0209732 (2-[4-(3-chloro-1h-pyrrol-2-yl)-3-methylbuta-1,3-dien-1-yl]-6-methoxy-3-methyl-5-(2-methylbut-3-en-2-yl)pyran-4-one)