NP-MRD: Showing NP-Card for 10-0-Acetyljanthitrem E (NP0066243)

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Record Information

Version

2.0

Created at

2022-04-28 10:25:44 UTC

Updated at

2022-04-28 10:25:44 UTC

NP-MRD ID

NP0066243

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-0-Acetyljanthitrem E

Description

DTXSID70920024 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. 10-0-Acetyljanthitrem E is found in Penicillium janthinellum TDD4. Based on a literature review very few articles have been published on DTXSID70920024.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282212252D          

 47 54  0  0  1  0            999 V2000
    9.1321   -0.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4849    0.4798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1933    1.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8404    0.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3098   -0.3332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8096   -0.9893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0311   -0.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0501    0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3454    0.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8122   -0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5  9  1  0  0  0  0
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M  END

     RDKit          3D

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 43 91  1  6
 45 92  1  0
 45 93  1  0
 45 94  1  0
 46 95  1  0
 46 96  1  0
 46 97  1  0
 47 98  1  0
M  END


  Mrv1652304282212252D          

 47 54  0  0  1  0            999 V2000
    9.1321   -0.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4849    0.4798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0156    1.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1933    1.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8404    0.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3098   -0.3332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8096   -0.9893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0311   -0.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0501    0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3454    0.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6216    0.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073   -1.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122   -0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3428   -0.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8430    0.4145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5525   -0.4783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5335   -1.3031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3120   -1.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8097   -1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049   -1.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240   -0.4453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8478   -0.0494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8668    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1621    1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383    0.8084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4192   -0.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093    0.0166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0097    0.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7335    1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950    1.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3998    1.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239    0.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7331   -0.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7522   -1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0475   -1.6329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760   -1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002   -0.8412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9054    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0463   -1.7796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772    1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9770    1.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8650   -0.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2280   -1.0854    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  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  1  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  1  0  0  0
 30 32  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 29 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 23 40  1  1  0  0  0
 22 41  1  6  0  0  0
 17 42  1  6  0  0  0
  7 43  1  6  0  0  0
  3 44  1  0  0  0  0
  3 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0066243

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1C=C2[C@H](CC[C@]3(C)[C@]4(C)[C@H](CC5=C4NC4=CC6=C(C=C54)[C@@H](O)[C@H]4C6=CC(C)(C)OC4(C)C)CC[C@@]23O)O[C@@H]1C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C39H51NO7/c1-19(41)45-29-17-26-28(46-33(29)35(4,5)43)11-12-37(8)38(9)20(10-13-39(26,37)44)14-24-22-15-23-21(16-27(22)40-32(24)38)25-18-34(2,3)47-36(6,7)30(25)31(23)42/h15-18,20,28-31,33,40,42-44H,10-14H2,1-9H3/t20-,28-,29+,30+,31+,33-,37+,38+,39+/m0/s1

> <INCHI_KEY>
SHMYDSYGDWIPKT-WWVOELFWSA-N

> <FORMULA>
C39H51NO7

> <MOLECULAR_WEIGHT>
645.837

> <EXACT_MASS>
645.366552986

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
75.7291348329838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,6S,8S,9R,12S,15S,21S,22R)-12,21-dihydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0^{2,15}.0^{3,12}.0^{6,11}.0^{18,30}.0^{20,28}.0^{22,27}]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-yl acetate

> <ALOGPS_LOGP>
5.53

> <JCHEM_LOGP>
3.935735322333335

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.953608818608473

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.435955637136797

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1357150032455516

> <JCHEM_POLAR_SURFACE_AREA>
121.24000000000001

> <JCHEM_REFRACTIVITY>
180.2111000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.44e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,6S,8S,9R,12S,15S,21S,22R)-12,21-dihydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0^{2,15}.0^{3,12}.0^{6,11}.0^{18,30}.0^{20,28}.0^{22,27}]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      17.047  -0.496   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      17.705   0.896   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      16.829   2.162   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.294   2.036   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.635   0.644   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.512  -0.622   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.578  -1.847   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.125  -1.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.160   0.203   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.845   1.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.494   0.264   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.458  -1.275   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.774  -2.076   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.983  -1.717   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.107  -0.451   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       9.040   0.774   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       6.631  -0.893   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.596  -2.432   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.049  -2.942   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.245  -3.171   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.929  -2.371   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.965  -0.831   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.316  -0.092   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.351   1.447   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.036   2.248   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.685   1.509   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.649  -0.031   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.298  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.017   0.031   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.018   1.571   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.369   2.310   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.297   2.371   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.613   3.172   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.497   3.687   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.098   1.056   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.369  -0.708   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.404  -2.248   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.089  -3.048   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.755  -2.987   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.667   0.647   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.614  -1.570   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.290   0.499   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      15.020  -3.322   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      18.064   3.082   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.757   3.700   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      18.415  -1.203   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      17.226  -2.026   0.000  0.00  0.00           C+0
CONECT    1    2    6   46   47                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   44   45                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8   43                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8    5   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12   15   19                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   11                                                       
CONECT   17   15   18   23   42                                             
CONECT   18   17   19   20                                                  
CONECT   19   18   14                                                       
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27   41                                             
CONECT   23   22   17   24   40                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   22   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   26                                                       
CONECT   32   30   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36   29   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   23                                                            
CONECT   41   22                                                            
CONECT   42   17                                                            
CONECT   43    7                                                            
CONECT   44    3                                                            
CONECT   45    3                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₅₁NO₇

Average Mass

645.8370 Da

Monoisotopic Mass

645.36655 Da

IUPAC Name

(2S,3R,6S,8S,9R,12S,15S,21S,22R)-12,21-dihydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0^{2,15}.0^{3,12}.0^{6,11}.0^{18,30}.0^{20,28}.0^{22,27}]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1C=C2[C@H](CC[C@]3(C)[C@]4(C)[C@H](CC5=C4NC4=CC6=C(C=C54)[C@@H](O)[C@H]4C6=CC(C)(C)OC4(C)C)CC[C@@]23O)O[C@@H]1C(C)(C)O

InChI Identifier

InChI=1S/C39H51NO7/c1-19(41)45-29-17-26-28(46-33(29)35(4,5)43)11-12-37(8)38(9)20(10-13-39(26,37)44)14-24-22-15-23-21(16-27(22)40-32(24)38)25-18-34(2,3)47-36(6,7)30(25)31(23)42/h15-18,20,28-31,33,40,42-44H,10-14H2,1-9H3/t20-,28-,29+,30+,31+,33-,37+,38+,39+/m0/s1

InChI Key

SHMYDSYGDWIPKT-WWVOELFWSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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 janthinellum TDD4	Fungi	KNApSAcK

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
3-alkylindole
Indane
Indole
Indole or derivatives
Benzenoid
Pyran
Cyclic alcohol
Heteroaromatic compound
Tertiary alcohol
Pyrrole
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Organic oxide
Organopnictogen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen 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	5.53	ALOGPS
logP	3.94	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	13.44	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	121.24 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	180.21 m³·mol⁻¹	ChemAxon
Polarizability	75.73 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

160886

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

185063

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 10-0-Acetyljanthitrem E (NP0066243)

MOL for NP0066243 (10-0-Acetyljanthitrem E)

3D MOL for NP0066243 (10-0-Acetyljanthitrem E)

3D SDF for NP0066243 (10-0-Acetyljanthitrem E)

3D-SDF for NP0066243 (10-0-Acetyljanthitrem E)

PDB for NP0066243 (10-0-Acetyljanthitrem E)

3D PDB for NP0066243 (10-0-Acetyljanthitrem E)

SMILES for NP0066243 (10-0-Acetyljanthitrem E)

INCHI for NP0066243 (10-0-Acetyljanthitrem E)

Structure for NP0066243 (10-0-Acetyljanthitrem E)

3D Structure for NP0066243 (10-0-Acetyljanthitrem E)