NP-MRD: Showing NP-Card for [19,21,24-tris(acetyloxy)-18,22,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate (NP0166015)

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Record Information

Version

2.0

Created at

2022-09-03 01:17:44 UTC

Updated at

2022-09-03 01:17:44 UTC

NP-MRD ID

NP0166015

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[19,21,24-tris(acetyloxy)-18,22,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate

Description

2-Methoxynaphthalene, also known as 2-naphthol methyl ether or nerolin, belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. 2-Methoxynaphthalene is an extremely weak basic (essentially neutral) compound (based on its pKa). In plants, it is a major constituents of many gums, including gum arabic, gum gutti and so on. Outside of the human body, 2-Methoxynaphthalene has been detected, but not quantified in, soy beans. This could make 2-methoxynaphthalene a potential biomarker for the consumption of these foods. -(1-5), And?. Approximately one of the three arabinosyl chains attached to the galactan chain contains succinyl groups. The hydrophobicity of mycolic acids is a barrier to drug entry. -(1-6) Glycosidic linkages.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061306452D          

 51 55  0  0  0  0            999 V2000
    5.3946   -3.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7343   -4.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972   -2.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761   -0.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243   -0.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633   -3.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0740    0.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9213   -2.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1348   -0.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740   -0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835   -1.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8614    0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657   -2.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 14  1  1  0  0  0  0
 15  2  1  0  0  0  0
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 20 10  1  0  0  0  0
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 32  8  1  0  0  0  0
 32 26  1  0  0  0  0
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 35 22  1  0  0  0  0
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 50 26  1  0  0  0  0
 50 29  1  0  0  0  0
 51 31  1  0  0  0  0
 51 34  1  0  0  0  0
M  END

     RDKit          3D

 94 98  0  0  0  0  0  0  0  0999 V2000
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 42 85  1  1
 43 86  1  0
 44 87  1  1
 47 88  1  0
 47 89  1  0
 47 90  1  0
  5 55  1  0
  5 56  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  7 57  1  1
 10 58  1  0
 10 59  1  0
 10 60  1  0
 12 61  1  6
 13 62  1  0
 14 63  1  6
 15 64  1  6
 18 65  1  0
 18 66  1  0
 18 67  1  0
 23 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  0
 24 72  1  0
 31 75  1  0
 30 74  1  0
 29 73  1  0
 50 91  1  0
 50 92  1  0
 50 93  1  0
 51 94  1  0
M  END


  Mrv0541 05061306452D          

 51 55  0  0  0  0            999 V2000
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    2.0816   -3.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480   -1.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389   -2.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5620   -3.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3155   -0.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239   -0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556   -2.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242   -2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8769   -1.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6714   -2.1837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6312   -3.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079   -2.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104   -1.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817   -4.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7778   -4.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988    0.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048   -2.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9147   -2.2127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6808    0.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792   -4.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9434   -0.9560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631   -1.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729   -3.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2323   -0.0913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412   -3.9211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6029   -1.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 14  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15 14  1  0  0  0  0
 16  3  1  0  0  0  0
 17  4  1  0  0  0  0
 18  5  1  0  0  0  0
 19  6  1  0  0  0  0
 20 10  1  0  0  0  0
 22 14  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  1  0  0  0  0
 25 21  1  0  0  0  0
 26 24  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 15  1  0  0  0  0
 30 20  1  0  0  0  0
 31  7  1  0  0  0  0
 31 12  1  0  0  0  0
 31 21  1  0  0  0  0
 32  8  1  0  0  0  0
 32 26  1  0  0  0  0
 33 13  1  0  0  0  0
 33 27  1  0  0  0  0
 33 28  1  0  0  0  0
 34 25  1  0  0  0  0
 34 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 11  2  0  0  0  0
 35 22  1  0  0  0  0
 36 16  2  0  0  0  0
 37 17  2  0  0  0  0
 38 18  2  0  0  0  0
 39 19  2  0  0  0  0
 40 29  2  0  0  0  0
 41 30  2  0  0  0  0
 42 32  1  0  0  0  0
 43 13  1  0  0  0  0
 43 16  1  0  0  0  0
 44 12  1  0  0  0  0
 44 30  1  0  0  0  0
 45 24  1  0  0  0  0
 46 17  1  0  0  0  0
 46 25  1  0  0  0  0
 47 18  1  0  0  0  0
 47 27  1  0  0  0  0
 48 19  1  0  0  0  0
 48 28  1  0  0  0  0
 49 23  1  0  0  0  0
 50 26  1  0  0  0  0
 50 29  1  0  0  0  0
 51 31  1  0  0  0  0
 51 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0166015

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C(C)C(=O)OC2C(O)C(OC(C)=O)C3(COC(C)=O)C(OC(C)=O)C(O)C4C(OC(C)=O)C3(OC4(C)COC(=O)C3=C1N=CC=C3)C2(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C34H43NO16/c1-14-15(2)29(42)50-26-24(41)28(49-19(6)39)33(13-45-16(3)36)27(48-18(5)38)23(40)21-25(47-17(4)37)34(33,32(26,8)44)51-31(21,7)12-46-30(43)20-10-9-11-35-22(14)20/h9-11,14-15,21,23-28,40-41,44H,12-13H2,1-8H3

> <INCHI_KEY>
SHDBRMQJPSDFRT-UHFFFAOYSA-N

> <FORMULA>
C34H43NO16

> <MOLECULAR_WEIGHT>
721.7023

> <EXACT_MASS>
721.258184333

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
70.19839333304903

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[19,21,24-tris(acetyloxy)-18,22,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7(12),8,10-trien-20-yl]methyl acetate

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
-1.1252297256666686

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200818581963176

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.532766364345154

> <JCHEM_PKA_STRONGEST_BASIC>
2.61183540810487

> <JCHEM_POLAR_SURFACE_AREA>
240.60999999999987

> <JCHEM_REFRACTIVITY>
164.49360000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[19,21,24-tris(acetyloxy)-18,22,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7(12),8,10-trien-20-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.070  -6.119   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.837  -7.685   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.475  -4.308   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.609  -1.733   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.165  -0.486   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.171  -7.449   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.871   0.222   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.453  -3.831   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.452  -1.616   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.031  -1.117   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.729  -3.096   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.341   0.109   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.123  -4.779   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.845  -5.111   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.952  -6.365   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.110  -5.021   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.633  -2.715   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.679  -1.938   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.656  -7.175   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.889  -2.097   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.950  -1.145   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.166  -3.577   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.395  -1.373   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.370  -6.596   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.972  -2.169   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.886  -6.385   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.836  -2.827   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.379  -5.451   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.649  -7.186   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.056  -0.807   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.525  -1.232   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.397  -4.952   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.912  -4.017   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.504  -3.719   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      10.587  -4.076   0.000  0.00  0.00           N+0
HETATM   36  O   UNK     0      -3.045  -6.560   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.921  -4.173   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -3.193  -2.219   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.339  -8.350   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       7.052  -8.715   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.771   0.621   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.796  -5.503   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.707  -4.130   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       6.871   0.165   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       1.828  -8.037   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       5.494  -1.785   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -0.678  -3.108   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -0.136  -5.726   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.434  -0.170   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       5.117  -7.319   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       4.859  -2.810   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   15                                                            
CONECT    3   16                                                            
CONECT    4   17                                                            
CONECT    5   18                                                            
CONECT    6   19                                                            
CONECT    7   31                                                            
CONECT    8   32                                                            
CONECT    9   10   11                                                       
CONECT   10    9   20                                                       
CONECT   11    9   35                                                       
CONECT   12   31   44                                                       
CONECT   13   33   43                                                       
CONECT   14    1   15   22                                                  
CONECT   15    2   14   29                                                  
CONECT   16    3   36   43                                                  
CONECT   17    4   37   46                                                  
CONECT   18    5   38   47                                                  
CONECT   19    6   39   48                                                  
CONECT   20   10   22   30                                                  
CONECT   21   23   25   31                                                  
CONECT   22   14   20   35                                                  
CONECT   23   21   27   49                                                  
CONECT   24   26   28   45                                                  
CONECT   25   21   34   46                                                  
CONECT   26   24   32   50                                                  
CONECT   27   23   33   47                                                  
CONECT   28   24   33   48                                                  
CONECT   29   15   40   50                                                  
CONECT   30   20   41   44                                                  
CONECT   31    7   12   21   51                                             
CONECT   32    8   26   34   42                                             
CONECT   33   13   27   28   34                                             
CONECT   34   25   32   33   51                                             
CONECT   35   11   22                                                       
CONECT   36   16                                                            
CONECT   37   17                                                            
CONECT   38   18                                                            
CONECT   39   19                                                            
CONECT   40   29                                                            
CONECT   41   30                                                            
CONECT   42   32                                                            
CONECT   43   13   16                                                       
CONECT   44   12   30                                                       
CONECT   45   24                                                            
CONECT   46   17   25                                                       
CONECT   47   18   27                                                       
CONECT   48   19   28                                                       
CONECT   49   23                                                            
CONECT   50   26   29                                                       
CONECT   51   31   34                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

View in JSmol

Synonyms

Value	Source
2-Methoxy-naphthalene	HMDB
2-Naphthol methyl ether	HMDB
2-Naphthyl methyl ether	HMDB
b-Naphthyl methyl ether	HMDB
beta -Methoxynaphthalene	HMDB
beta -Naphthol methyl ether	HMDB
beta -Naphthyl methyl ether	HMDB
beta-Methoxynaphthalene	HMDB
beta-Naphthol mether ether	HMDB
beta-Naphthol methyl ether	HMDB
beta-Naphthyl methyl ether	HMDB
Jara jara	HMDB
Methyl 2-naphthyl ether	HMDB
Methyl beta -naphthyl ether	HMDB
Methyl beta-naphthyl ether	HMDB
Nerolin	HMDB
Nerolin yara yara	HMDB
Yara yara	HMDB
Yara-yara	HMDB
Yura yara	HMDB
[19,21,24-Tris(acetyloxy)-18,22,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7(12),8,10-trien-20-yl]methyl acetic acid	Generator

Chemical Formula

C₃₄H₄₃NO₁₆

Average Mass

721.7023 Da

Monoisotopic Mass

721.25818 Da

IUPAC Name

[19,21,24-tris(acetyloxy)-18,22,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7(12),8,10-trien-20-yl]methyl acetate

Traditional Name

[19,21,24-tris(acetyloxy)-18,22,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7(12),8,10-trien-20-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

CC1C(C)C(=O)OC2C(O)C(OC(C)=O)C3(COC(C)=O)C(OC(C)=O)C(O)C4C(OC(C)=O)C3(OC4(C)COC(=O)C3=C1N=CC=C3)C2(C)O

InChI Identifier

InChI=1S/C34H43NO16/c1-14-15(2)29(42)50-26-24(41)28(49-19(6)39)33(13-45-16(3)36)27(48-18(5)38)23(40)21-25(47-17(4)37)34(33,32(26,8)44)51-31(21,7)12-46-30(43)20-10-9-11-35-22(14)20/h9-11,14-15,21,23-28,40-41,44H,12-13H2,1-8H3

InChI Key

SHDBRMQJPSDFRT-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Anisole
Alkyl aryl ether
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	1.34	ALOGPS
logP	-1.1	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.53	ChemAxon
pKa (Strongest Basic)	2.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	240.61 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	164.49 m³·mol⁻¹	ChemAxon
Polarizability	70.2 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0032861

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB020188

KNApSAcK ID

Not Available

Chemspider ID

6852

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Β-Naphthol methyl ether

METLIN ID

Not Available

PubChem Compound

7119

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [19,21,24-tris(acetyloxy)-18,22,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate (NP0166015)

MOL for NP0166015 ([19,21,24-tris(acetyloxy)-18,22,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate)

3D MOL for NP0166015 ([19,21,24-tris(acetyloxy)-18,22,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate)

3D SDF for NP0166015 ([19,21,24-tris(acetyloxy)-18,22,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate)

3D-SDF for NP0166015 ([19,21,24-tris(acetyloxy)-18,22,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate)

PDB for NP0166015 ([19,21,24-tris(acetyloxy)-18,22,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate)

3D PDB for NP0166015 ([19,21,24-tris(acetyloxy)-18,22,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate)

SMILES for NP0166015 ([19,21,24-tris(acetyloxy)-18,22,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate)

INCHI for NP0166015 ([19,21,24-tris(acetyloxy)-18,22,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate)

Structure for NP0166015 ([19,21,24-tris(acetyloxy)-18,22,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate)

3D Structure for NP0166015 ([19,21,24-tris(acetyloxy)-18,22,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate)