NP-MRD: Showing NP-Card for 8,11,16,17,18-pentahydroxy-16-methyl-13,14-diazapentacyclo[10.6.1.0²,¹⁰.0⁴,⁹.0¹⁵,¹⁹]nonadeca-1(19),2(10),4,6,8,11,14-heptaen-3-one (NP0300869)

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Record Information

Version

2.0

Created at

2022-09-10 13:30:56 UTC

Updated at

2022-09-10 13:30:56 UTC

NP-MRD ID

NP0300869

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8,11,16,17,18-pentahydroxy-16-methyl-13,14-diazapentacyclo[10.6.1.0²,¹⁰.0⁴,⁹.0¹⁵,¹⁹]nonadeca-1(19),2(10),4,6,8,11,14-heptaen-3-one

Description

8,11,16,17,18-Pentahydroxy-16-methyl-13,14-diazapentacyclo[10.6.1.0²,¹⁰.0⁴,⁹.0¹⁵,¹⁹]Nonadeca-1(19),2(10),4(9),5,7,11,14-heptaen-3-one belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene. 8,11,16,17,18-pentahydroxy-16-methyl-13,14-diazapentacyclo[10.6.1.0²,¹⁰.0⁴,⁹.0¹⁵,¹⁹]nonadeca-1(19),2(10),4,6,8,11,14-heptaen-3-one is found in Micromonospora rosaria. Based on a literature review very few articles have been published on 8,11,16,17,18-pentahydroxy-16-methyl-13,14-diazapentacyclo[10.6.1.0²,¹⁰.0⁴,⁹.0¹⁵,¹⁹]Nonadeca-1(19),2(10),4(9),5,7,11,14-heptaen-3-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102215302D          

 26 30  0  0  0  0            999 V2000
    0.3139    0.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033   -0.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642   -0.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724    0.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093    1.2729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0721    1.5871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066    0.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4313    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638    1.6380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235    0.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911   -0.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069   -0.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742    0.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378   -1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706   -1.9242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0360   -0.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256   -1.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7314   -1.9231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6884   -0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4324   -1.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1132   -0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0501    0.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3062    0.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2431    1.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6253    0.0155    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
  2  4  1  0  0  0  0
  4  5  2  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
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  4 13  1  0  0  0  0
  7 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
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 20 26  1  0  0  0  0
 10 26  1  0  0  0  0
M  END

     RDKit          3D

 40 44  0  0  0  0  0  0  0  0999 V2000
    4.7758    0.0224    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -0.1128   -0.4652 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8076   -0.0854   -1.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5994    1.0006   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7277    2.3216    0.2259 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017    2.8243    0.4378 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656    1.8632    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8143    1.7794    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5018    2.9242    0.6597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4799    0.5823    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439   -0.5551   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6424   -0.4524   -0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562    0.7408   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845   -1.6254   -0.6888 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0179   -2.8092   -0.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -1.4230   -0.1321 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8410   -1.5294    1.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6903   -1.6271   -0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247   -2.8152   -0.8449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532   -1.1215   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3062   -1.7006   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4601   -1.0012   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3273    0.3266    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0577    0.9126    0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9647    2.2434    0.6338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988    0.2066    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4236    0.7869   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5488    0.3119    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538   -0.9273    0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5072    0.7842   -2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246    3.8043    0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976    3.7728    0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241   -1.7596   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623   -2.8427    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5153   -2.2622   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986   -2.0427    1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3922   -2.7404   -0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4497   -1.4541   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2326    0.8829    0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7766    2.7962    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  6
  2 16  1  0
 16 17  1  0
 16 14  1  0
 14 15  1  0
 14 12  1  0
 12 13  2  0
 13  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  2  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
  4  2  1  0
 26 10  1  0
 11 12  1  0
 26 20  1  0
  4 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
 16 35  1  6
 17 36  1  0
 14 33  1  6
 15 34  1  0
  6 31  1  0
  9 32  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
 25 40  1  0
M  END


  Mrv1652309102215302D          

 26 30  0  0  0  0            999 V2000
    0.3139    0.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033   -0.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642   -0.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724    0.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093    1.2729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0721    1.5871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066    0.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4313    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638    1.6380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235    0.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911   -0.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069   -0.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742    0.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378   -1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706   -1.9242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0360   -0.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256   -1.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7314   -1.9231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6884   -0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4324   -1.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1132   -0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0501    0.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3062    0.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2431    1.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6253    0.0155    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
  2  4  1  0  0  0  0
  4  5  2  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
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  4 13  1  0  0  0  0
  7 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
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 20 26  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0300869

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(O)C(O)C(O)C2=C3C(NN=C13)=C(O)C1=C2C(=O)C2=CC=CC(O)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H14N2O6/c1-18(26)16-11-10(15(24)17(18)25)9-8(14(23)12(11)19-20-16)7-5(13(9)22)3-2-4-6(7)21/h2-4,15,17,21,23-26H,1H3,(H,19,20)

> <INCHI_KEY>
QVOSMRYNYHXRDM-UHFFFAOYSA-N

> <FORMULA>
C18H14N2O6

> <MOLECULAR_WEIGHT>
354.318

> <EXACT_MASS>
354.085186179

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
34.62026118423529

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8,11,16,17,18-pentahydroxy-16-methyl-13,14-diazapentacyclo[10.6.1.0^{2,10}.0^{4,9}.0^{15,19}]nonadeca-1(19),2(10),4,6,8,11,14-heptaen-3-one

> <JCHEM_LOGP>
0.27191134233333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.541236216477783

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.4779505407042075

> <JCHEM_PKA_STRONGEST_BASIC>
1.0943859214559812

> <JCHEM_POLAR_SURFACE_AREA>
146.9

> <JCHEM_REFRACTIVITY>
90.9205

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
8,11,16,17,18-pentahydroxy-16-methyl-13,14-diazapentacyclo[10.6.1.0^{2,10}.0^{4,9}.0^{15,19}]nonadeca-1(19),2(10),4,6,8,11,14-heptaen-3-one

> <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       0.586   0.965   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.499  -0.274   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.120  -0.959   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.562   0.841   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.444   2.376   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       3.868   2.963   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.866   1.790   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.405   1.746   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.212   3.058   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.137   0.391   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.330  -0.920   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.493  -0.999   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.058   0.478   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.431  -2.114   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.865  -3.592   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.934  -1.752   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.872  -2.867   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.328  -2.093   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.965  -3.590   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.752  -1.507   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.140  -2.172   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.411  -1.303   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.294   0.233   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.905   0.899   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.787   2.434   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.634   0.029   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   16                                             
CONECT    3    2                                                            
CONECT    4    2    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   26                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    4    7                                                  
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    2   17                                                  
CONECT   17   16                                                            
CONECT   18   11   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   20   10                                                  
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₁₄N₂O₆

Average Mass

354.3180 Da

Monoisotopic Mass

354.08519 Da

IUPAC Name

8,11,16,17,18-pentahydroxy-16-methyl-13,14-diazapentacyclo[10.6.1.0^{2,10}.0^{4,9}.0^{15,19}]nonadeca-1(19),2(10),4,6,8,11,14-heptaen-3-one

Traditional Name

8,11,16,17,18-pentahydroxy-16-methyl-13,14-diazapentacyclo[10.6.1.0^{2,10}.0^{4,9}.0^{15,19}]nonadeca-1(19),2(10),4,6,8,11,14-heptaen-3-one

CAS Registry Number

Not Available

SMILES

CC1(O)C(O)C(O)C2=C3C(NN=C13)=C(O)C1=C2C(=O)C2=CC=CC(O)=C12

InChI Identifier

InChI=1S/C18H14N2O6/c1-18(26)16-11-10(15(24)17(18)25)9-8(14(23)12(11)19-20-16)7-5(13(9)22)3-2-4-6(7)21/h2-4,15,17,21,23-26H,1H3,(H,19,20)

InChI Key

QVOSMRYNYHXRDM-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
Micromonospora rosaria	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Fluorenes

Sub Class

Not Available

Direct Parent

Fluorenes

Alternative Parents

Substituents

Fluorene
Indazole
Benzopyrazole
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Heteroaromatic compound
Tertiary alcohol
Pyrazole
Azole
Secondary alcohol
Ketone
Azacycle
Organoheterocyclic compound
Polyol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
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	0.27	ChemAxon
pKa (Strongest Acidic)	7.48	ChemAxon
pKa (Strongest Basic)	1.09	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	146.9 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	90.92 m³·mol⁻¹	ChemAxon
Polarizability	34.62 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

162814989

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8,11,16,17,18-pentahydroxy-16-methyl-13,14-diazapentacyclo[10.6.1.0²,¹⁰.0⁴,⁹.0¹⁵,¹⁹]nonadeca-1(19),2(10),4,6,8,11,14-heptaen-3-one (NP0300869)

MOL for NP0300869 (8,11,16,17,18-pentahydroxy-16-methyl-13,14-diazapentacyclo[10.6.1.0²,¹⁰.0⁴,⁹.0¹⁵,¹⁹]nonadeca-1(19),2(10),4,6,8,11,14-heptaen-3-one)

3D MOL for NP0300869 (8,11,16,17,18-pentahydroxy-16-methyl-13,14-diazapentacyclo[10.6.1.0²,¹⁰.0⁴,⁹.0¹⁵,¹⁹]nonadeca-1(19),2(10),4,6,8,11,14-heptaen-3-one)

3D SDF for NP0300869 (8,11,16,17,18-pentahydroxy-16-methyl-13,14-diazapentacyclo[10.6.1.0²,¹⁰.0⁴,⁹.0¹⁵,¹⁹]nonadeca-1(19),2(10),4,6,8,11,14-heptaen-3-one)

3D-SDF for NP0300869 (8,11,16,17,18-pentahydroxy-16-methyl-13,14-diazapentacyclo[10.6.1.0²,¹⁰.0⁴,⁹.0¹⁵,¹⁹]nonadeca-1(19),2(10),4,6,8,11,14-heptaen-3-one)

PDB for NP0300869 (8,11,16,17,18-pentahydroxy-16-methyl-13,14-diazapentacyclo[10.6.1.0²,¹⁰.0⁴,⁹.0¹⁵,¹⁹]nonadeca-1(19),2(10),4,6,8,11,14-heptaen-3-one)

3D PDB for NP0300869 (8,11,16,17,18-pentahydroxy-16-methyl-13,14-diazapentacyclo[10.6.1.0²,¹⁰.0⁴,⁹.0¹⁵,¹⁹]nonadeca-1(19),2(10),4,6,8,11,14-heptaen-3-one)

SMILES for NP0300869 (8,11,16,17,18-pentahydroxy-16-methyl-13,14-diazapentacyclo[10.6.1.0²,¹⁰.0⁴,⁹.0¹⁵,¹⁹]nonadeca-1(19),2(10),4,6,8,11,14-heptaen-3-one)

INCHI for NP0300869 (8,11,16,17,18-pentahydroxy-16-methyl-13,14-diazapentacyclo[10.6.1.0²,¹⁰.0⁴,⁹.0¹⁵,¹⁹]nonadeca-1(19),2(10),4,6,8,11,14-heptaen-3-one)

Structure for NP0300869 (8,11,16,17,18-pentahydroxy-16-methyl-13,14-diazapentacyclo[10.6.1.0²,¹⁰.0⁴,⁹.0¹⁵,¹⁹]nonadeca-1(19),2(10),4,6,8,11,14-heptaen-3-one)

3D Structure for NP0300869 (8,11,16,17,18-pentahydroxy-16-methyl-13,14-diazapentacyclo[10.6.1.0²,¹⁰.0⁴,⁹.0¹⁵,¹⁹]nonadeca-1(19),2(10),4,6,8,11,14-heptaen-3-one)