NP-MRD: Showing NP-Card for 16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.0⁶,⁸]nonadeca-1(19),9,11,15,17-pentaene-2,13-dione (NP0302159)

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Record Information

Version

1.0

Created at

2022-09-10 15:31:57 UTC

Updated at

2022-09-10 15:31:57 UTC

NP-MRD ID

NP0302159

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.0⁶,⁸]nonadeca-1(19),9,11,15,17-pentaene-2,13-dione

Description

(1Ar,2Z,4E,14R,15aR)-8-chloro-9,11-dihydroxy-14-methyl-15,15a-dihydro-1aH-benzo[c]oxireno[2,3-k][1]oxacyclotetradecine-6,12(7H,14H)-dione, also known as monorden or 5-chloro-6-(7,8-epoxy-10-hydroxy-2-oxo-3,5-undecadienyl)-beta-resorcylic acid mu-lactone, belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. 16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.0⁶,⁸]nonadeca-1(19),9,11,15,17-pentaene-2,13-dione is found in Pochonia chlamydosporia. It was first documented in 2019 (PMID: 31557052). Based on a literature review very few articles have been published on (1Ar,2Z,4E,14R,15aR)-8-chloro-9,11-dihydroxy-14-methyl-15,15a-dihydro-1aH-benzo[c]oxireno[2,3-k][1]oxacyclotetradecine-6,12(7H,14H)-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102217312D          

 25 27  0  0  0  0            999 V2000
    6.7929   -0.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4184   -1.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8678   -1.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6917   -1.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5156   -1.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1411   -2.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7666   -3.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9427   -3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5682   -4.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7444   -4.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2950   -3.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695   -2.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4711   -3.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217   -2.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979   -2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234   -3.5327    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7485   -2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9246   -2.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230   -1.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468   -1.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3213   -0.5923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3962   -2.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2201   -1.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903   -2.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5946   -1.2409    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  2 25  1  0  0  0  0
M  END

     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
   -1.3230    2.6214    0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9670    1.7238   -0.1289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6806    0.5858    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8504   -0.5957   -0.3449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9554   -1.4767   -0.0228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5074   -1.8733    0.0764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0975   -2.7701   -1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1426   -3.6437   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931   -3.8607    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950   -2.9551    1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558   -1.5609    0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -0.7116    1.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893   -1.0105   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6870    0.1596   -0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8614   -0.1412    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2480   -1.7637    0.8116 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7778    0.8597    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687    0.5461    1.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828    2.1335    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2853    2.4346   -0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253    3.7617   -0.8894 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721    1.4318   -0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1414    1.7892   -1.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265    2.5773   -2.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1180    1.3647   -1.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9865    3.5383    0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434    2.1916    1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119    2.9640    1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7719    2.3670   -0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7188    0.9468    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2265    0.3321    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866   -0.3678   -1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3913   -2.3067    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874   -2.6974   -1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8668   -4.3037   -1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732   -4.8849    0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091   -3.2854    1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3966   -1.7375   -1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0955   -0.7393   -1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6151    1.2793    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115    2.9042    0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3530    4.1735   -1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25  2  1  0
  6  4  1  0
 22 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  6
  3 30  1  0
  3 31  1  0
  4 32  1  6
  6 33  1  1
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 13 38  1  0
 13 39  1  0
 18 40  1  0
 19 41  1  0
 21 42  1  0
M  END


  Mrv1652309102217312D          

 25 27  0  0  0  0            999 V2000
    6.7929   -0.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4184   -1.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8678   -1.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6917   -1.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5156   -1.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1411   -2.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7666   -3.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9427   -3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5682   -4.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7444   -4.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2950   -3.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695   -2.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4711   -3.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217   -2.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979   -2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234   -3.5327    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7485   -2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9246   -2.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230   -1.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468   -1.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3213   -0.5923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3962   -2.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2201   -1.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903   -2.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5946   -1.2409    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  2 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0302159

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC2OC2C=CC=CC(=O)CC2=C(Cl)C(O)=CC(O)=C2C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3

> <INCHI_KEY>
WYZWZEOGROVVHK-UHFFFAOYSA-N

> <FORMULA>
C18H17ClO6

> <MOLECULAR_WEIGHT>
364.78

> <EXACT_MASS>
364.071366

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.06454084687544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.0^{6,8}]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione

> <JCHEM_LOGP>
3.6765286639999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.843043106370923

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.02260474290897

> <JCHEM_PKA_STRONGEST_BASIC>
-4.124046059412492

> <JCHEM_POLAR_SURFACE_AREA>
96.36

> <JCHEM_REFRACTIVITY>
93.56089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.0^{6,8}]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      12.680  -0.863   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.981  -2.236   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.820  -3.527   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.358  -3.446   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      15.896  -3.366   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      15.197  -4.738   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.498  -6.110   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.960  -6.191   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.261  -7.563   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.723  -7.644   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.884  -6.352   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.583  -4.980   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.346  -6.433   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.507  -5.141   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.969  -5.222   0.000  0.00  0.00           C+0
HETATM   16 Cl   UNK     0       5.270  -6.594   0.000  0.00  0.00          Cl+0
HETATM   17  C   UNK     0       5.131  -3.931   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.593  -4.011   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.830  -2.559   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.367  -2.478   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.066  -1.106   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.206  -3.769   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.744  -3.689   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.182  -4.240   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.443  -2.316   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    6                                                       
CONECT    6    5    4    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   14   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23    2                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

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Synonyms

Value	Source
5-Chloro-6-(7,8-epoxy-10-hydroxy-2-oxo-3,5-undecadienyl)-beta-resorcylic acid mu-lactone	HMDB
KF9-a	HMDB
Monorden	HMDB
Monordene	HMDB

Chemical Formula

C₁₈H₁₇ClO₆

Average Mass

364.7800 Da

Monoisotopic Mass

364.07137 Da

IUPAC Name

16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.0^{6,8}]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione

Traditional Name

16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.0^{6,8}]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione

CAS Registry Number

Not Available

SMILES

CC1CC2OC2C=CC=CC(=O)CC2=C(Cl)C(O)=CC(O)=C2C(=O)O1

InChI Identifier

InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3

InChI Key

WYZWZEOGROVVHK-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
Pochonia chlamydosporia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hydroxybenzoic acid derivatives

Alternative Parents

Substituents

Dihydroxybenzoic acid
1-hydroxy-2-unsubstituted benzenoid
Aryl chloride
Aryl halide
Vinylogous acid
Carboxylic acid ester
Ketone
Cyclic ketone
Lactone
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organohalogen compound
Organochloride
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	3.68	ChemAxon
pKa (Strongest Acidic)	7.02	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.36 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	93.56 m³·mol⁻¹	ChemAxon
Polarizability	34.06 Å³	ChemAxon
Number of Rings	3	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

HMDB0242304

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4857

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5033

PDB ID

Not Available

ChEBI ID

95163

Good Scents ID

Not Available

References

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
LOTUS database [Link]

Showing NP-Card for 16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.0⁶,⁸]nonadeca-1(19),9,11,15,17-pentaene-2,13-dione (NP0302159)

MOL for NP0302159 (16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.0⁶,⁸]nonadeca-1(19),9,11,15,17-pentaene-2,13-dione)

3D MOL for NP0302159 (16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.0⁶,⁸]nonadeca-1(19),9,11,15,17-pentaene-2,13-dione)

3D SDF for NP0302159 (16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.0⁶,⁸]nonadeca-1(19),9,11,15,17-pentaene-2,13-dione)

3D-SDF for NP0302159 (16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.0⁶,⁸]nonadeca-1(19),9,11,15,17-pentaene-2,13-dione)

PDB for NP0302159 (16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.0⁶,⁸]nonadeca-1(19),9,11,15,17-pentaene-2,13-dione)

3D PDB for NP0302159 (16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.0⁶,⁸]nonadeca-1(19),9,11,15,17-pentaene-2,13-dione)

SMILES for NP0302159 (16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.0⁶,⁸]nonadeca-1(19),9,11,15,17-pentaene-2,13-dione)

INCHI for NP0302159 (16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.0⁶,⁸]nonadeca-1(19),9,11,15,17-pentaene-2,13-dione)

Structure for NP0302159 (16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.0⁶,⁸]nonadeca-1(19),9,11,15,17-pentaene-2,13-dione)

3D Structure for NP0302159 (16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.0⁶,⁸]nonadeca-1(19),9,11,15,17-pentaene-2,13-dione)