NP-MRD: Showing NP-Card for 4-chloro-3,7-dihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-17-methyl-9-oxa-14,15-dithia-10,17-diazatetracyclo[10.3.2.0¹,¹⁰.0³,⁸]heptadec-5-ene-11,16-dione (NP0229534)

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Record Information

Version

2.0

Created at

2022-09-06 09:38:37 UTC

Updated at

2022-09-06 09:38:37 UTC

NP-MRD ID

NP0229534

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-chloro-3,7-dihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-17-methyl-9-oxa-14,15-dithia-10,17-diazatetracyclo[10.3.2.0¹,¹⁰.0³,⁸]heptadec-5-ene-11,16-dione

Description

4-Chloro-3,7-dihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-17-methyl-9-oxa-14,15-dithia-10,17-diazatetracyclo[10.3.2.0¹,¹⁰.0³,⁸]Heptadec-5-ene-11,16-dione belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Based on a literature review very few articles have been published on 4-chloro-3,7-dihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-17-methyl-9-oxa-14,15-dithia-10,17-diazatetracyclo[10.3.2.0¹,¹⁰.0³,⁸]Heptadec-5-ene-11,16-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062211382D          

 34 38  0  0  0  0            999 V2000
   -4.0253   -0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6423    0.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8180    0.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351    0.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108    0.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1694    0.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451    0.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0440    0.9829    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702    1.3413    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5166    0.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902    1.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0470    0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882    1.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325    1.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777    2.0999    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4728    0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5276    0.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8421   -0.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969   -1.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1018   -0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517   -0.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -0.1142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9109   -0.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1771   -1.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214   -0.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734   -0.1065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7228    0.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384    1.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5523   -0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110   -1.3066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3766   -0.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7596   -1.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5839   -1.4078    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 12 20  1  0  0  0  0
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  7 25  1  0  0  0  0
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 10 28  1  0  0  0  0
 28 29  2  0  0  0  0
  6 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
  3 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

     RDKit          3D

 57 61  0  0  0  0  0  0  0  0999 V2000
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   -6.5381    1.4927   -0.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2066    1.2095   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522    2.0709   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8452    1.6703   -0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741    0.3845   -0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1306    0.0449   -0.9895 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.2681   -0.0903   -1.2043 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7879   -0.0409   -1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3761   -0.0711    0.0468 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0243   -1.2143    0.7731 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8770    0.0442   -0.0316 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3066    1.4815   -0.9873 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4484    0.2841    1.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7374    0.6180    2.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446    0.7919    2.2854 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7796    1.7154    3.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991    1.1424    0.8304 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5916    1.4319    0.7186 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696    0.4812    0.0689 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992   -0.0043    0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4544    0.1912    1.9443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129   -0.7793   -0.0571 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4857   -1.7829   -0.8239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017   -2.9873   -1.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884   -1.5474   -1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199   -2.4459   -1.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5594   -0.4556   -0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047   -1.7315   -1.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0925    2.4482   -0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964    1.1281   -0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1162    0.8638   -1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1432   -0.9215   -1.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7866   -1.5702    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3558   -0.8167   -0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1880    0.7641    3.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8287   -0.2405    2.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7873    1.3172    4.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316    1.9805    0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881   -1.3741    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040   -2.6630   -2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6381   -2.7508   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 54  1  0
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 34 57  1  0
M  END


  Mrv1652309062211382D          

 34 38  0  0  0  0            999 V2000
   -4.0253   -0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6423    0.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8180    0.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351    0.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108    0.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1694    0.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451    0.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0229534

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C2SSC34CC5(O)C(Cl)C=CC(O)C5ON3C(=O)C2N(C)C4=O)C(O)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C21H23ClN2O8S2/c1-23-13-16(9-4-6-11(30-2)15(31-3)14(9)26)33-34-21(19(23)28)8-20(29)12(22)7-5-10(25)17(20)32-24(21)18(13)27/h4-7,10,12-13,16-17,25-26,29H,8H2,1-3H3

> <INCHI_KEY>
AWPMMJDFXQCEES-UHFFFAOYSA-N

> <FORMULA>
C21H23ClN2O8S2

> <MOLECULAR_WEIGHT>
530.99

> <EXACT_MASS>
530.0584358

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
50.63880495255004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-chloro-3,7-dihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-17-methyl-9-oxa-14,15-dithia-10,17-diazatetracyclo[10.3.2.0^{1,10}.0^{3,8}]heptadec-5-ene-11,16-dione

> <JCHEM_LOGP>
1.295066274666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.506304022626413

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.708325607663566

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3845635139637764

> <JCHEM_POLAR_SURFACE_AREA>
129.0

> <JCHEM_REFRACTIVITY>
125.13749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-chloro-3,7-dihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-17-methyl-9-oxa-14,15-dithia-10,17-diazatetracyclo[10.3.2.0^{1,10}.0^{3,8}]heptadec-5-ene-11,16-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -7.514  -1.327   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.799   0.037   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.260   0.100   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.546   1.464   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.007   1.527   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.183   0.226   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.644   0.289   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      -0.082   1.835   0.000  0.00  0.00           S+0
HETATM    9  S   UNK     0       1.438   2.504   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0       2.831   1.499   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.275   2.204   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.688   1.526   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.578   3.062   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.967   2.383   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0       6.865   3.920   0.000  0.00  0.00          Cl+0
HETATM   16  C   UNK     0       8.349   1.704   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.452   0.167   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.172  -0.690   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.274  -2.227   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.790  -0.010   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.390  -0.789   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       2.896  -0.213   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       1.700  -1.428   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.197  -2.885   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.040  -1.200   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       1.070  -0.199   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       2.423  -0.935   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.349   1.198   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.258   2.286   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.898  -1.138   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.074  -2.439   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.436  -1.201   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.151  -2.565   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.690  -2.628   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   32                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   30                                                  
CONECT    7    6    8   25                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   22   28                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14   20                                             
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   12   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   10   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23    7   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   10   29                                                  
CONECT   29   28                                                            
CONECT   30    6   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30    3   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₃ClN₂O₈S₂

Average Mass

530.9900 Da

Monoisotopic Mass

530.05844 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C2SSC34CC5(O)C(Cl)C=CC(O)C5ON3C(=O)C2N(C)C4=O)C(O)=C1OC

InChI Identifier

InChI=1S/C21H23ClN2O8S2/c1-23-13-16(9-4-6-11(30-2)15(31-3)14(9)26)33-34-21(19(23)28)8-20(29)12(22)7-5-10(25)17(20)32-24(21)18(13)27/h4-7,10,12-13,16-17,25-26,29H,8H2,1-3H3

InChI Key

AWPMMJDFXQCEES-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 methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Alpha-amino acid or derivatives
O-dimethoxybenzene
Dimethoxybenzene
Thiodioxopiperazine
Phenoxy compound
Anisole
Dioxopiperazine
Phenol ether
Methoxybenzene
2,5-dioxopiperazine
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
N-methylpiperazine
N-alkylpiperazine
1,2-oxazinane
Monocyclic benzene moiety
Oxazinane
Piperazine
1,4-diazinane
Tertiary alcohol
Tertiary carboxylic acid amide
Halohydrin
Carboxamide group
Lactam
Secondary alcohol
Chlorohydrin
Organic disulfide
Oxacycle
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Ether
Alkyl chloride
Organic oxygen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Alkyl halide
Organonitrogen compound
Organochloride
Organohalogen 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

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

162881099

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-chloro-3,7-dihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-17-methyl-9-oxa-14,15-dithia-10,17-diazatetracyclo[10.3.2.0¹,¹⁰.0³,⁸]heptadec-5-ene-11,16-dione (NP0229534)

MOL for NP0229534 (4-chloro-3,7-dihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-17-methyl-9-oxa-14,15-dithia-10,17-diazatetracyclo[10.3.2.0¹,¹⁰.0³,⁸]heptadec-5-ene-11,16-dione)

3D MOL for NP0229534 (4-chloro-3,7-dihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-17-methyl-9-oxa-14,15-dithia-10,17-diazatetracyclo[10.3.2.0¹,¹⁰.0³,⁸]heptadec-5-ene-11,16-dione)

3D SDF for NP0229534 (4-chloro-3,7-dihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-17-methyl-9-oxa-14,15-dithia-10,17-diazatetracyclo[10.3.2.0¹,¹⁰.0³,⁸]heptadec-5-ene-11,16-dione)

3D-SDF for NP0229534 (4-chloro-3,7-dihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-17-methyl-9-oxa-14,15-dithia-10,17-diazatetracyclo[10.3.2.0¹,¹⁰.0³,⁸]heptadec-5-ene-11,16-dione)

PDB for NP0229534 (4-chloro-3,7-dihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-17-methyl-9-oxa-14,15-dithia-10,17-diazatetracyclo[10.3.2.0¹,¹⁰.0³,⁸]heptadec-5-ene-11,16-dione)

3D PDB for NP0229534 (4-chloro-3,7-dihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-17-methyl-9-oxa-14,15-dithia-10,17-diazatetracyclo[10.3.2.0¹,¹⁰.0³,⁸]heptadec-5-ene-11,16-dione)

SMILES for NP0229534 (4-chloro-3,7-dihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-17-methyl-9-oxa-14,15-dithia-10,17-diazatetracyclo[10.3.2.0¹,¹⁰.0³,⁸]heptadec-5-ene-11,16-dione)

INCHI for NP0229534 (4-chloro-3,7-dihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-17-methyl-9-oxa-14,15-dithia-10,17-diazatetracyclo[10.3.2.0¹,¹⁰.0³,⁸]heptadec-5-ene-11,16-dione)

Structure for NP0229534 (4-chloro-3,7-dihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-17-methyl-9-oxa-14,15-dithia-10,17-diazatetracyclo[10.3.2.0¹,¹⁰.0³,⁸]heptadec-5-ene-11,16-dione)

3D Structure for NP0229534 (4-chloro-3,7-dihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-17-methyl-9-oxa-14,15-dithia-10,17-diazatetracyclo[10.3.2.0¹,¹⁰.0³,⁸]heptadec-5-ene-11,16-dione)