NP-MRD: Showing NP-Card for (2s,3r,6s,8r,9s,10r,12s,13s,21r,22r,24r)-22-(2-hydroxypropan-2-yl)-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-7,11-dioxa-31-azanonacyclo[16.13.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³⁰.0²⁰,²⁷.0²¹,²⁴]hentriaconta-1(18),16,19,27,29-pentaene-9,13,21-triol (NP0253369)

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Record Information

Version

2.0

Created at

2022-09-07 17:13:27 UTC

Updated at

2022-09-07 17:13:27 UTC

NP-MRD ID

NP0253369

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,6s,8r,9s,10r,12s,13s,21r,22r,24r)-22-(2-hydroxypropan-2-yl)-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-7,11-dioxa-31-azanonacyclo[16.13.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³⁰.0²⁰,²⁷.0²¹,²⁴]hentriaconta-1(18),16,19,27,29-pentaene-9,13,21-triol

Description

Thomitrem E belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. (2s,3r,6s,8r,9s,10r,12s,13s,21r,22r,24r)-22-(2-hydroxypropan-2-yl)-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-7,11-dioxa-31-azanonacyclo[16.13.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³⁰.0²⁰,²⁷.0²¹,²⁴]hentriaconta-1(18),16,19,27,29-pentaene-9,13,21-triol is found in Penicillium solitum. Based on a literature review very few articles have been published on Thomitrem E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072219132D          

 44 52  0  0  1  0            999 V2000
   -1.1121    1.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859    0.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599    0.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857    0.6133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4883    1.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885    1.0051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8625    1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6627    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889    0.6034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4629    1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890    0.4026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8051    1.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152   -0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7397   -0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230    0.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3737    0.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  4  2  1  1  0  0  0
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  9 10  1  1  0  0  0
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  4 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309072219132D          

 44 52  0  0  1  0            999 V2000
   -1.1121    1.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859    0.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599    0.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857    0.6133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4883    1.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885    1.0051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8625    1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6627    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889    0.6034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4629    1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890    0.4026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8051    1.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152   -0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7397   -0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230    0.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3737    0.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6571    1.6376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4815    1.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556    2.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8557    1.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0819    1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5079    0.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7077    0.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7340   -0.1801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9091   -0.1932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5342   -0.3809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3334   -1.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5332   -0.9802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8254   -1.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2492   -2.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1176   -1.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4016   -0.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1082    0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9084    0.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8821    1.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412   -0.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410   -0.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3148    0.0108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1987   -0.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147    0.2117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7408   -0.5817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406   -0.3809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1405   -0.1801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4336   -0.7726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  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  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 15 23  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 21 35  1  0  0  0  0
 13 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
  9 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
  6 40  1  0  0  0  0
 40 41  1  6  0  0  0
 42 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
  4 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0253369

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)C(CC[C@@]3(O)[C@]22O[C@@H]2[C@H]1O)=CC1=C4NC2=CC=C3CC(=C)[C@H]4C[C@H](C(C)(C)O)[C@@]4(O)C3=C12

> <INCHI_IDENTIFIER>
InChI=1S/C37H45NO6/c1-17(2)29-28(39)31-37(44-31)25(43-29)11-12-33(6)34(7)20(10-13-35(33,37)41)15-21-26-23(38-30(21)34)9-8-19-14-18(3)22-16-24(32(4,5)40)36(22,42)27(19)26/h8-9,15,22,24-25,28-29,31,38-42H,1,3,10-14,16H2,2,4-7H3/t22-,24-,25+,28+,29-,31-,33-,34-,35+,36-,37+/m1/s1

> <INCHI_KEY>
ZWRTYVFRLUECPA-LISQCNAESA-N

> <FORMULA>
C37H45NO6

> <MOLECULAR_WEIGHT>
599.768

> <EXACT_MASS>
599.324688173

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
68.12917803900746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,6S,8R,9S,10R,12S,13S,21R,22R,24R)-22-(2-hydroxypropan-2-yl)-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-7,11-dioxa-31-azanonacyclo[16.13.0.0^{2,16}.0^{3,13}.0^{6,12}.0^{10,12}.0^{19,30}.0^{20,27}.0^{21,24}]hentriaconta-1(18),16,19(30),20(27),28-pentaene-9,13,21-triol

> <JCHEM_LOGP>
3.3850799966666676

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.251146714663403

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.727563747741613

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8143289108585066

> <JCHEM_POLAR_SURFACE_AREA>
118.47000000000001

> <JCHEM_REFRACTIVITY>
167.063

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,6S,8R,9S,10R,12S,13S,21R,22R,24R)-22-(2-hydroxypropan-2-yl)-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-7,11-dioxa-31-azanonacyclo[16.13.0.0^{2,16}.0^{3,13}.0^{6,12}.0^{10,12}.0^{19,30}.0^{20,27}.0^{21,24}]hentriaconta-1(18),16,19(30),20(27),28-pentaene-9,13,21-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.076   3.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.654   1.520   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.725   0.414   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.160   1.145   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.912   2.251   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.405   1.876   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.477   2.982   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.970   2.607   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.393   1.126   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.464   2.232   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.886   0.751   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.103   2.276   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.308  -0.730   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.847  -0.786   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.376   0.661   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.164   1.611   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       8.693   3.057   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      10.232   3.001   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.304   4.107   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.797   3.732   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.220   2.251   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.148   1.145   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.654   1.520   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.570  -0.336   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      11.030  -0.361   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      14.064  -0.711   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.689  -2.205   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.195  -1.830   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.874  -2.621   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.665  -3.942   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.553  -3.412   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.083  -1.300   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      15.135   0.395   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.629   0.020   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.713   1.876   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.237  -1.836   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.743  -1.461   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.321   0.020   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.104  -1.504   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.827   0.395   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.250  -1.086   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.756  -0.711   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.262  -0.336   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.809  -1.442   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   43                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   40                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   38                                             
CONECT   10    9                                                            
CONECT   11    9   12   13   16                                             
CONECT   12   11                                                            
CONECT   13   11   14   36                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   35                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   15   18                                                  
CONECT   24   22   25   26   28                                             
CONECT   25   24                                                            
CONECT   26   24   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   24   29                                                  
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   26   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   21                                                       
CONECT   36   13   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37    9   39   40                                             
CONECT   39   38                                                            
CONECT   40   38    6   41   42                                             
CONECT   41   40   42                                                       
CONECT   42   41   40   43                                                  
CONECT   43   42    4   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₅NO₆

Average Mass

599.7680 Da

Monoisotopic Mass

599.32469 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)C(CC[C@@]3(O)[C@]22O[C@@H]2[C@H]1O)=CC1=C4NC2=CC=C3CC(=C)[C@H]4C[C@H](C(C)(C)O)[C@@]4(O)C3=C12

InChI Identifier

InChI=1S/C37H45NO6/c1-17(2)29-28(39)31-37(44-31)25(43-29)11-12-33(6)34(7)20(10-13-35(33,37)41)15-21-26-23(38-30(21)34)9-8-19-14-18(3)22-16-24(32(4,5)40)36(22,42)27(19)26/h8-9,15,22,24-25,28-29,31,38-42H,1,3,10-14,16H2,2,4-7H3/t22-,24-,25+,28+,29-,31-,33-,34-,35+,36-,37+/m1/s1

InChI Key

ZWRTYVFRLUECPA-LISQCNAESA-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
Penicillium solitum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Naphthalene
Tetralin
Indole
Indole or derivatives
1,4-dioxepane
Dioxepane
Oxane
Monosaccharide
Pyran
Benzenoid
Pyrrole
Tertiary alcohol
Heteroaromatic compound
Cyclic alcohol
Cyclobutanol
Secondary alcohol
Dialkyl ether
Oxirane
Ether
Oxacycle
Azacycle
Polyol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00026814

Chemspider ID

78439660

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101219421

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]