NP-MRD: Showing NP-Card for 10,13-dihydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[14.2.1.0²,¹⁴.0³,¹¹.0⁷,¹¹]nonadeca-4,9-diene-12,15-dione (NP0159646)

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Record Information

Version

1.0

Created at

2022-09-02 17:26:34 UTC

Updated at

2022-09-02 17:26:34 UTC

NP-MRD ID

NP0159646

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10,13-dihydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[14.2.1.0²,¹⁴.0³,¹¹.0⁷,¹¹]nonadeca-4,9-diene-12,15-dione

Description

10,13-Dihydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[14.2.1.0²,¹⁴.0³,¹¹.0⁷,¹¹]Nonadeca-4,9-diene-12,15-dione belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. 10,13-dihydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[14.2.1.0²,¹⁴.0³,¹¹.0⁷,¹¹]nonadeca-4,9-diene-12,15-dione is found in Mariannaea elegans. 10,13-Dihydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[14.2.1.0²,¹⁴.0³,¹¹.0⁷,¹¹]Nonadeca-4,9-diene-12,15-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241504392D          

 30 34  0  0  0  0            999 V2000
   -1.5837   -0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881   -0.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247    0.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327   -0.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374   -0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588   -0.0302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189   -0.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9818    0.6196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0673   -0.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893   -1.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8047   -2.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980   -2.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760   -2.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061   -2.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606   -1.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960   -0.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806   -0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586    0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9671    1.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519   -0.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3339    0.5698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    0.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3777    1.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9235    0.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953   -0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9512   -1.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1505   -1.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3346   -2.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7476   -0.6347    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  5 16  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 19 21  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 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
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 25 30  1  0  0  0  0
M  END

     RDKit          3D

 63 67  0  0  0  0  0  0  0  0999 V2000
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   -1.1201   -1.9973    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2721   -0.5132    0.5607 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4040   -0.0439   -0.3040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2449    1.1708   -1.1114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0042    2.3115   -0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5626    2.0019    1.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7430    0.0126    0.3979 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.8598    1.5489   -1.5518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7652    1.8123   -2.9141 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5900   -0.1681   -2.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714    0.1106    0.2219 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3053    1.3680    0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4416    2.2243    1.4588 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3596    0.1988    0.8223 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3993    0.0763   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6451    0.8838    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6529    0.5858   -1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4397    2.3774    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949   -0.7151    0.7300 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3309   -2.0061    0.0460 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3957   -2.8461    0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8168   -4.5357   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0477   -4.5670    1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1067    1.0671   -3.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8853   -0.0452    1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0248    0.4079   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499   -0.9614   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5288    1.2035   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3759    2.8249   -0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8933   -0.9702    1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9202   -2.1883    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  1  0
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 13 43  1  0
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M  END


  Mrv1533004241504392D          

 30 34  0  0  0  0            999 V2000
   -1.5837   -0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881   -0.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247    0.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327   -0.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374   -0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588   -0.0302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189   -0.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9818    0.6196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0673   -0.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893   -1.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8047   -2.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980   -2.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7586    0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3777    1.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2953   -0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9512   -1.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1505   -1.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3346   -2.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0159646

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1NC(=O)C23C1C(C)C(C)=CC2C1C(C(O)C3=O)C(=O)C2CCC1(C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C24H33NO5/c1-10(2)8-14-17-12(4)11(3)9-13-18-16(19(26)15-6-7-23(18,5)30-15)20(27)21(28)24(13,17)22(29)25-14/h9-10,12-18,20,27H,6-8H2,1-5H3,(H,25,29)

> <INCHI_KEY>
AUNPAALTSVXOPF-UHFFFAOYSA-N

> <FORMULA>
C24H33NO5

> <MOLECULAR_WEIGHT>
415.53

> <EXACT_MASS>
415.235873167

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
45.55104322935396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-hydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[14.2.1.0²,¹⁴.0³,¹¹.0⁷,¹¹]nonadec-4-ene-10,12,15-trione

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
2.262125394333334

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.692861870168588

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.743846720028158

> <JCHEM_PKA_STRONGEST_BASIC>
-2.103998344801406

> <JCHEM_POLAR_SURFACE_AREA>
92.7

> <JCHEM_REFRACTIVITY>
111.20229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-hydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[14.2.1.0²,¹⁴.0³,¹¹.0⁷,¹¹]nonadec-4-ene-10,12,15-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -2.956  -1.825   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.658  -0.997   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.726   0.542   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.248  -1.730   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.376  -1.475   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.976  -0.056   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.209  -0.502   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.699   1.157   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.859  -1.689   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.207  -2.434   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.235  -3.974   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.916  -4.768   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.696  -6.356   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.569  -4.023   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.318  -5.017   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.540  -2.484   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.526  -1.639   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.497  -0.100   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.149   0.646   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.539   2.235   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.830  -0.149   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.490   1.064   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.683   0.883   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.172   2.434   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.191   0.568   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.884  -0.807   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.242  -2.206   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.748  -2.577   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.091  -4.205   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.862  -1.185   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   16                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   16   21                                             
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    5    9                                                  
CONECT   17   10   18   28                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    9   22                                                  
CONECT   22   21                                                            
CONECT   23   18   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   17   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   25                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₃NO₅

Average Mass

415.5300 Da

Monoisotopic Mass

415.23587 Da

IUPAC Name

13-hydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[14.2.1.0²,¹⁴.0³,¹¹.0⁷,¹¹]nonadec-4-ene-10,12,15-trione

Traditional Name

13-hydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[14.2.1.0²,¹⁴.0³,¹¹.0⁷,¹¹]nonadec-4-ene-10,12,15-trione

CAS Registry Number

Not Available

SMILES

CC(C)CC1NC(=O)C23C1C(C)C(C)=CC2C1C(C(O)C3=O)C(=O)C2CCC1(C)O2

InChI Identifier

InChI=1S/C24H33NO5/c1-10(2)8-14-17-12(4)11(3)9-13-18-16(19(26)15-6-7-23(18,5)30-15)20(27)21(28)24(13,17)22(29)25-14/h9-10,12-18,20,27H,6-8H2,1-5H3,(H,25,29)

InChI Key

AUNPAALTSVXOPF-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
Mariannaea elegans	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Galloyl esters

Alternative Parents

Substituents

Galloyl ester
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Benzenetriol
Pyrogallol derivative
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monosaccharide
Oxane
Carboxylic acid ester
Hemiacetal
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	1.94	ALOGPS
logP	2.26	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	11.74	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	92.7 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	111.2 m³·mol⁻¹	ChemAxon
Polarizability	45.55 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10,13-dihydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[14.2.1.0²,¹⁴.0³,¹¹.0⁷,¹¹]nonadeca-4,9-diene-12,15-dione (NP0159646)

MOL for NP0159646 (10,13-dihydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[14.2.1.0²,¹⁴.0³,¹¹.0⁷,¹¹]nonadeca-4,9-diene-12,15-dione)

3D MOL for NP0159646 (10,13-dihydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[14.2.1.0²,¹⁴.0³,¹¹.0⁷,¹¹]nonadeca-4,9-diene-12,15-dione)

3D SDF for NP0159646 (10,13-dihydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[14.2.1.0²,¹⁴.0³,¹¹.0⁷,¹¹]nonadeca-4,9-diene-12,15-dione)

3D-SDF for NP0159646 (10,13-dihydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[14.2.1.0²,¹⁴.0³,¹¹.0⁷,¹¹]nonadeca-4,9-diene-12,15-dione)

PDB for NP0159646 (10,13-dihydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[14.2.1.0²,¹⁴.0³,¹¹.0⁷,¹¹]nonadeca-4,9-diene-12,15-dione)

3D PDB for NP0159646 (10,13-dihydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[14.2.1.0²,¹⁴.0³,¹¹.0⁷,¹¹]nonadeca-4,9-diene-12,15-dione)

SMILES for NP0159646 (10,13-dihydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[14.2.1.0²,¹⁴.0³,¹¹.0⁷,¹¹]nonadeca-4,9-diene-12,15-dione)

INCHI for NP0159646 (10,13-dihydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[14.2.1.0²,¹⁴.0³,¹¹.0⁷,¹¹]nonadeca-4,9-diene-12,15-dione)

Structure for NP0159646 (10,13-dihydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[14.2.1.0²,¹⁴.0³,¹¹.0⁷,¹¹]nonadeca-4,9-diene-12,15-dione)

3D Structure for NP0159646 (10,13-dihydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[14.2.1.0²,¹⁴.0³,¹¹.0⁷,¹¹]nonadeca-4,9-diene-12,15-dione)