NP-MRD: Showing NP-Card for (2s,3r,6s,8r,12s,15s,21r,25r)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]hentriaconta-1(17),10,18,27,29-pentaene-9,26-dione (NP0311957)

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Record Information

Version

2.0

Created at

2022-09-11 08:18:44 UTC

Updated at

2022-09-11 08:18:44 UTC

NP-MRD ID

NP0311957

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,6s,8r,12s,15s,21r,25r)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]hentriaconta-1(17),10,18,27,29-pentaene-9,26-dione

Description

Lolilline 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,12s,15s,21r,25r)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]hentriaconta-1(17),10,18,27,29-pentaene-9,26-dione is found in Lolium perenne. Based on a literature review very few articles have been published on Lolilline.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112210182D          

 44 51  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309112210182D          

 44 51  0  0  1  0            999 V2000
   -8.0814   -1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2631   -1.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1580   -2.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3682   -0.7870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4448   -1.5002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9446   -2.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1264   -2.0512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6262   -2.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8079   -2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4898   -1.8410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9897   -2.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9900   -1.1849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4901   -0.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6718   -0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536   -0.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534   -0.9747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5312   -1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411   -1.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459   -2.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558   -3.0765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336   -3.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334   -3.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2848   -3.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030   -2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028   -2.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155   -2.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209   -1.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392   -1.4112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7394   -2.0673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4212   -2.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9214   -3.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179   -1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7080   -2.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362   -1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989   -0.9696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086   -0.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8531    0.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887   -0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715   -1.7359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6525   -2.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8082   -1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3084   -0.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1267   -0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6268   -0.0829    0.0000 O   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
  2  4  1  0  0  0  0
  5  2  1  6  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  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  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 18 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 24 30  1  0  0  0  0
 30 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 28 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 19 39  1  0  0  0  0
 16 39  1  0  0  0  0
 10 39  1  0  0  0  0
 39 40  1  1  0  0  0
 12 41  1  0  0  0  0
  7 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
  5 43  1  0  0  0  0
 43 44  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0311957

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](CC5=C4NC4=CC=C6C(=O)[C@@H]7[C@@H](CC6=C54)C(C)(C)OC7(C)C)CC[C@@]3(O)C2=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H47NO6/c1-32(2,41)31-25(39)17-22-26(43-31)12-13-35(7)36(8)18(11-14-37(22,35)42)15-21-27-20-16-23-28(34(5,6)44-33(23,3)4)29(40)19(20)9-10-24(27)38-30(21)36/h9-10,17-18,23,26,28,31,38,41-42H,11-16H2,1-8H3/t18-,23+,26-,28-,31-,35+,36+,37+/m0/s1

> <INCHI_KEY>
ZJPLUANLVMEQNI-YUMAUSIKSA-N

> <FORMULA>
C37H47NO6

> <MOLECULAR_WEIGHT>
601.784

> <EXACT_MASS>
601.340338237

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
70.02790370130668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,6S,8R,12S,15S,21R,25R)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-7,23-dioxa-31-azaoctacyclo[15.14.0.0^{2,15}.0^{3,12}.0^{6,11}.0^{18,30}.0^{19,27}.0^{21,25}]hentriaconta-1(17),10,18,27,29-pentaene-9,26-dione

> <JCHEM_LOGP>
4.677478402666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.10979457378129

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.510339063654769

> <JCHEM_PKA_STRONGEST_BASIC>
-3.178614806490442

> <JCHEM_POLAR_SURFACE_AREA>
108.85

> <JCHEM_REFRACTIVITY>
168.83860000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,6S,8R,12S,15S,21R,25R)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-7,23-dioxa-31-azaoctacyclo[15.14.0.0^{2,15}.0^{3,12}.0^{6,11}.0^{18,30}.0^{19,27}.0^{21,25}]hentriaconta-1(17),10,18,27,29-pentaene-9,26-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0     -15.085  -3.193   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.558  -2.996   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.362  -4.524   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -13.754  -1.469   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0     -12.030  -2.800   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0     -11.097  -4.025   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -9.569  -3.829   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.636  -5.054   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.108  -4.857   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.514  -3.436   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.581  -4.661   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.448  -2.212   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -8.382  -0.987   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -6.854  -0.791   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.327  -0.595   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.393  -1.819   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.858  -1.945   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.503  -3.444   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.819  -4.244   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -3.464  -5.743   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -1.929  -5.868   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.996  -7.093   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.532  -6.897   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.126  -5.476   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.192  -4.251   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.336  -4.448   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.786  -2.830   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.313  -2.634   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.247  -3.859   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.653  -5.280   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.587  -6.505   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.700  -3.350   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.055  -4.848   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.228  -3.153   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.665  -1.810   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.189  -1.368   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.459   0.148   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.032  -0.352   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.987  -3.240   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.951  -4.780   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.975  -2.408   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.909  -1.183   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -11.436  -1.379   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -12.370  -0.155   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   43                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   41                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   39                                             
CONECT   11   10                                                            
CONECT   12   10   13   14   41                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   39                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20   39                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   18   21                                                  
CONECT   27   25   28                                                       
CONECT   28   27   29   36                                                  
CONECT   29   28   30   32                                                  
CONECT   30   29   24   31                                                  
CONECT   31   30                                                            
CONECT   32   29   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   36                                                       
CONECT   36   35   28   37   38                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   19   16   10   40                                             
CONECT   40   39                                                            
CONECT   41   12    7   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42    5   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₇NO₆

Average Mass

601.7840 Da

Monoisotopic Mass

601.34034 Da

IUPAC Name

(2S,3R,6S,8R,12S,15S,21R,25R)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-7,23-dioxa-31-azaoctacyclo[15.14.0.0^{2,15}.0^{3,12}.0^{6,11}.0^{18,30}.0^{19,27}.0^{21,25}]hentriaconta-1(17),10,18,27,29-pentaene-9,26-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)(O)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](CC5=C4NC4=CC=C6C(=O)[C@@H]7[C@@H](CC6=C54)C(C)(C)OC7(C)C)CC[C@@]3(O)C2=CC1=O

InChI Identifier

InChI=1S/C37H47NO6/c1-32(2,41)31-25(39)17-22-26(43-31)12-13-35(7)36(8)18(11-14-37(22,35)42)15-21-27-20-16-23-28(34(5,6)44-33(23,3)4)29(40)19(20)9-10-24(27)38-30(21)36/h9-10,17-18,23,26,28,31,38,41-42H,11-16H2,1-8H3/t18-,23+,26-,28-,31-,35+,36+,37+/m0/s1

InChI Key

ZJPLUANLVMEQNI-YUMAUSIKSA-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
Lolium perenne	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
Naphthofuran
Naphthalene
Tetralin
3-alkylindole
Indole
Indole or derivatives
Aryl ketone
Aryl alkyl ketone
Dihydropyranone
Benzenoid
Pyran
Cyclic alcohol
Heteroaromatic compound
Tetrahydrofuran
Tertiary alcohol
Pyrrole
Cyclic ketone
Ketone
Azacycle
Dialkyl ether
Oxacycle
Ether
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
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
logP	4.68	ChemAxon
pKa (Strongest Acidic)	13.51	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	108.85 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	168.84 m³·mol⁻¹	ChemAxon
Polarizability	70.03 Å³	ChemAxon
Number of Rings	8	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

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102063124

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,6s,8r,12s,15s,21r,25r)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]hentriaconta-1(17),10,18,27,29-pentaene-9,26-dione (NP0311957)

MOL for NP0311957 ((2s,3r,6s,8r,12s,15s,21r,25r)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]hentriaconta-1(17),10,18,27,29-pentaene-9,26-dione)

3D MOL for NP0311957 ((2s,3r,6s,8r,12s,15s,21r,25r)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]hentriaconta-1(17),10,18,27,29-pentaene-9,26-dione)

3D SDF for NP0311957 ((2s,3r,6s,8r,12s,15s,21r,25r)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]hentriaconta-1(17),10,18,27,29-pentaene-9,26-dione)

3D-SDF for NP0311957 ((2s,3r,6s,8r,12s,15s,21r,25r)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]hentriaconta-1(17),10,18,27,29-pentaene-9,26-dione)

PDB for NP0311957 ((2s,3r,6s,8r,12s,15s,21r,25r)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]hentriaconta-1(17),10,18,27,29-pentaene-9,26-dione)

3D PDB for NP0311957 ((2s,3r,6s,8r,12s,15s,21r,25r)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]hentriaconta-1(17),10,18,27,29-pentaene-9,26-dione)

SMILES for NP0311957 ((2s,3r,6s,8r,12s,15s,21r,25r)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]hentriaconta-1(17),10,18,27,29-pentaene-9,26-dione)

INCHI for NP0311957 ((2s,3r,6s,8r,12s,15s,21r,25r)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]hentriaconta-1(17),10,18,27,29-pentaene-9,26-dione)

Structure for NP0311957 ((2s,3r,6s,8r,12s,15s,21r,25r)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]hentriaconta-1(17),10,18,27,29-pentaene-9,26-dione)

3D Structure for NP0311957 ((2s,3r,6s,8r,12s,15s,21r,25r)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]hentriaconta-1(17),10,18,27,29-pentaene-9,26-dione)