NP-MRD: Showing NP-Card for 14,15,32,32-tetramethyl-23-methylidene-9-(prop-1-en-2-yl)-10,31-dioxa-17-azanonacyclo[24.4.2.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0¹⁶,³⁰.0¹⁸,²⁹.0²¹,²⁸.0²⁴,²⁷]dotriaconta-6,16(30),18,20,28-pentaene-2,5,8-triol (NP0197611)

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Record Information

Version

2.0

Created at

2022-09-04 15:54:31 UTC

Updated at

2022-09-04 15:54:32 UTC

NP-MRD ID

NP0197611

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14,15,32,32-tetramethyl-23-methylidene-9-(prop-1-en-2-yl)-10,31-dioxa-17-azanonacyclo[24.4.2.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0¹⁶,³⁰.0¹⁸,²⁹.0²¹,²⁸.0²⁴,²⁷]dotriaconta-6,16(30),18,20,28-pentaene-2,5,8-triol

Description

14,15,32,32-Tetramethyl-23-methylidene-9-(prop-1-en-2-yl)-10,31-dioxa-17-azanonacyclo[24.4.2.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0¹⁶,³⁰.0¹⁸,²⁹.0²¹,²⁸.0²⁴,²⁷]Dotriaconta-6,16(30),18(29),19,21(28)-pentaene-2,5,8-triol 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. 14,15,32,32-tetramethyl-23-methylidene-9-(prop-1-en-2-yl)-10,31-dioxa-17-azanonacyclo[24.4.2.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0¹⁶,³⁰.0¹⁸,²⁹.0²¹,²⁸.0²⁴,²⁷]dotriaconta-6,16(30),18,20,28-pentaene-2,5,8-triol is found in Penicillium crustosum. 14,15,32,32-Tetramethyl-23-methylidene-9-(prop-1-en-2-yl)-10,31-dioxa-17-azanonacyclo[24.4.2.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0¹⁶,³⁰.0¹⁸,²⁹.0²¹,²⁸.0²⁴,²⁷]Dotriaconta-6,16(30),18(29),19,21(28)-pentaene-2,5,8-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231515032D          

 43 51  0  0  0  0            999 V2000
   11.0313    1.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4633    2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6975    2.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6611    1.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0932    2.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2910    2.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7230    2.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9208    2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6866    1.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1187    2.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2546    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8225    0.6382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0204    0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2182    0.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6502    0.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    0.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9949    0.4252    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  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  0  0  0  0
  9 11  1  0  0  0  0
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 13 14  1  0  0  0  0
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  9 38  1  0  0  0  0
 15 38  1  0  0  0  0
 38 39  1  0  0  0  0
 11 40  1  0  0  0  0
  6 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
  4 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END

     RDKit          3D

 88 96  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004231515032D          

 43 51  0  0  0  0            999 V2000
   11.0313    1.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4633    2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6975    2.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6611    1.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0932    2.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2910    2.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7230    2.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9208    2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6866    1.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1187    2.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2546    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8225    0.6382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0204    0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2182    0.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6502    0.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    0.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4704    0.0848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6928   -0.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1601   -0.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1570   -0.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481    0.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1704   -0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8502    0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726    0.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277    1.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603    2.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379    2.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828    1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604    1.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506    3.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3282    3.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556    2.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7241    2.9306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2045    2.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500    1.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8053    1.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8844    1.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7767    2.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0568    1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6247    0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4269    1.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9949    0.4252    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  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  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  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
 15 17  1  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
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 27 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 17 36  1  0  0  0  0
 36 37  1  0  0  0  0
 26 37  2  0  0  0  0
 33 37  1  0  0  0  0
 35 38  1  0  0  0  0
  9 38  1  0  0  0  0
 15 38  1  0  0  0  0
 38 39  1  0  0  0  0
 11 40  1  0  0  0  0
  6 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
  4 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0197611

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)C1OC2CCC3(C)C4(C)C5=C6C(OC(C)(C)C7CC8C7C7=C6C(N5)=CC=C7CC8=C)C4(O)CCC3(O)C2=CC1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H45NO5/c1-17(2)30-24(39)16-21-25(42-30)10-11-34(6)35(7)31-29-28-23(38-31)9-8-19-14-18(3)20-15-22(27(20)26(19)28)33(4,5)43-32(29)37(35,41)13-12-36(21,34)40/h8-9,16,20,22,24-25,27,30,32,38-41H,1,3,10-15H2,2,4-7H3

> <INCHI_KEY>
NKDIIHTXCWIGFT-UHFFFAOYSA-N

> <FORMULA>
C37H45NO5

> <MOLECULAR_WEIGHT>
583.769

> <EXACT_MASS>
583.329773553

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
67.96436669416768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14,15,32,32-tetramethyl-23-methylidene-9-(prop-1-en-2-yl)-10,31-dioxa-17-azanonacyclo[24.4.2.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0¹⁶,³⁰.0¹⁸,²⁹.0²¹,²⁸.0²⁴,²⁷]dotriaconta-6,16(30),18,20,28-pentaene-2,5,8-triol

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
4.186261844666667

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.570853590769456

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.996479073786137

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3570291413399005

> <JCHEM_POLAR_SURFACE_AREA>
94.94000000000001

> <JCHEM_REFRACTIVITY>
165.8647

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14,15,32,32-tetramethyl-23-methylidene-9-(prop-1-en-2-yl)-10,31-dioxa-17-azanonacyclo[24.4.2.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0¹⁶,³⁰.0¹⁸,²⁹.0²¹,²⁸.0²⁴,²⁷]dotriaconta-6,16(30),18,20,28-pentaene-2,5,8-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      20.592   2.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.532   3.747   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.969   5.224   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.034   3.387   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      16.974   4.504   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      15.477   4.144   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.416   5.261   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.919   4.902   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.482   3.425   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.421   4.542   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.542   2.308   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      14.602   1.191   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      13.105   0.832   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.607   0.472   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.547   1.589   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.958   0.166   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.008   1.548   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.345   0.158   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.893  -0.356   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.766  -1.625   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.893  -1.527   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.503   0.307   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.052  -0.207   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.454   1.637   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.989   1.758   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.652   3.149   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.779   4.418   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.244   4.297   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.581   2.907   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.046   2.786   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.761   5.663   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.213   6.177   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.384   5.177   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       8.818   5.470   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       9.715   3.938   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.493   3.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.103   3.663   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.984   3.065   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.783   4.592   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.039   2.668   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.099   1.551   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.597   1.911   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      18.657   0.794   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   42                                                  
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   40                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   38                                             
CONECT   16   15                                                            
CONECT   17   15   18   36                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   22   26                                                  
CONECT   26   25   27   37                                                  
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24   30                                                  
CONECT   30   29                                                            
CONECT   31   27   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   17   37                                                  
CONECT   37   36   26   33                                                  
CONECT   38   35    9   15   39                                             
CONECT   39   38                                                            
CONECT   40   11    6   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41    4   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₅NO₅

Average Mass

583.7690 Da

Monoisotopic Mass

583.32977 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=C)C1OC2CCC3(C)C4(C)C5=C6C(OC(C)(C)C7CC8C7C7=C6C(N5)=CC=C7CC8=C)C4(O)CCC3(O)C2=CC1O

InChI Identifier

InChI=1S/C37H45NO5/c1-17(2)30-24(39)16-21-25(42-30)10-11-34(6)35(7)31-29-28-23(38-31)9-8-19-14-18(3)20-15-22(27(20)26(19)28)33(4,5)43-32(29)37(35,41)13-12-36(21,34)40/h8-9,16,20,22,24-25,27,30,32,38-41H,1,3,10-15H2,2,4-7H3

InChI Key

NKDIIHTXCWIGFT-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
Penicillium crustosum	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
3-alkylindole
Indole
Indole or derivatives
Pyran
Benzenoid
Cyclic alcohol
Heteroaromatic compound
Pyrrole
Tertiary alcohol
Secondary alcohol
Polyol
Ether
Dialkyl ether
Oxacycle
Azacycle
Alcohol
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen 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	4.01	ALOGPS
logP	4.19	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	13	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	94.94 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	165.86 m³·mol⁻¹	ChemAxon
Polarizability	67.96 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

Not Available

PubChem Compound

85360129

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for 14,15,32,32-tetramethyl-23-methylidene-9-(prop-1-en-2-yl)-10,31-dioxa-17-azanonacyclo[24.4.2.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0¹⁶,³⁰.0¹⁸,²⁹.0²¹,²⁸.0²⁴,²⁷]dotriaconta-6,16(30),18,20,28-pentaene-2,5,8-triol (NP0197611)

MOL for NP0197611 (14,15,32,32-tetramethyl-23-methylidene-9-(prop-1-en-2-yl)-10,31-dioxa-17-azanonacyclo[24.4.2.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0¹⁶,³⁰.0¹⁸,²⁹.0²¹,²⁸.0²⁴,²⁷]dotriaconta-6,16(30),18,20,28-pentaene-2,5,8-triol)

3D MOL for NP0197611 (14,15,32,32-tetramethyl-23-methylidene-9-(prop-1-en-2-yl)-10,31-dioxa-17-azanonacyclo[24.4.2.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0¹⁶,³⁰.0¹⁸,²⁹.0²¹,²⁸.0²⁴,²⁷]dotriaconta-6,16(30),18,20,28-pentaene-2,5,8-triol)

3D SDF for NP0197611 (14,15,32,32-tetramethyl-23-methylidene-9-(prop-1-en-2-yl)-10,31-dioxa-17-azanonacyclo[24.4.2.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0¹⁶,³⁰.0¹⁸,²⁹.0²¹,²⁸.0²⁴,²⁷]dotriaconta-6,16(30),18,20,28-pentaene-2,5,8-triol)

3D-SDF for NP0197611 (14,15,32,32-tetramethyl-23-methylidene-9-(prop-1-en-2-yl)-10,31-dioxa-17-azanonacyclo[24.4.2.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0¹⁶,³⁰.0¹⁸,²⁹.0²¹,²⁸.0²⁴,²⁷]dotriaconta-6,16(30),18,20,28-pentaene-2,5,8-triol)

PDB for NP0197611 (14,15,32,32-tetramethyl-23-methylidene-9-(prop-1-en-2-yl)-10,31-dioxa-17-azanonacyclo[24.4.2.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0¹⁶,³⁰.0¹⁸,²⁹.0²¹,²⁸.0²⁴,²⁷]dotriaconta-6,16(30),18,20,28-pentaene-2,5,8-triol)

3D PDB for NP0197611 (14,15,32,32-tetramethyl-23-methylidene-9-(prop-1-en-2-yl)-10,31-dioxa-17-azanonacyclo[24.4.2.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0¹⁶,³⁰.0¹⁸,²⁹.0²¹,²⁸.0²⁴,²⁷]dotriaconta-6,16(30),18,20,28-pentaene-2,5,8-triol)

SMILES for NP0197611 (14,15,32,32-tetramethyl-23-methylidene-9-(prop-1-en-2-yl)-10,31-dioxa-17-azanonacyclo[24.4.2.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0¹⁶,³⁰.0¹⁸,²⁹.0²¹,²⁸.0²⁴,²⁷]dotriaconta-6,16(30),18,20,28-pentaene-2,5,8-triol)

INCHI for NP0197611 (14,15,32,32-tetramethyl-23-methylidene-9-(prop-1-en-2-yl)-10,31-dioxa-17-azanonacyclo[24.4.2.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0¹⁶,³⁰.0¹⁸,²⁹.0²¹,²⁸.0²⁴,²⁷]dotriaconta-6,16(30),18,20,28-pentaene-2,5,8-triol)

Structure for NP0197611 (14,15,32,32-tetramethyl-23-methylidene-9-(prop-1-en-2-yl)-10,31-dioxa-17-azanonacyclo[24.4.2.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0¹⁶,³⁰.0¹⁸,²⁹.0²¹,²⁸.0²⁴,²⁷]dotriaconta-6,16(30),18,20,28-pentaene-2,5,8-triol)

3D Structure for NP0197611 (14,15,32,32-tetramethyl-23-methylidene-9-(prop-1-en-2-yl)-10,31-dioxa-17-azanonacyclo[24.4.2.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0¹⁶,³⁰.0¹⁸,²⁹.0²¹,²⁸.0²⁴,²⁷]dotriaconta-6,16(30),18,20,28-pentaene-2,5,8-triol)