NP-MRD: Showing NP-Card for 4-[(1s,7r,10s,13s,14s)-14-hydroxy-10-methyl-3-oxo-2,8-dioxa-4,9-diazatetracyclo[9.2.1.0⁴,¹³.0⁷,¹²]tetradec-11-en-9-yl]benzoic acid (NP0174016)

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Record Information

Version

2.0

Created at

2022-09-03 11:13:22 UTC

Updated at

2022-09-03 11:13:22 UTC

NP-MRD ID

NP0174016

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[(1s,7r,10s,13s,14s)-14-hydroxy-10-methyl-3-oxo-2,8-dioxa-4,9-diazatetracyclo[9.2.1.0⁴,¹³.0⁷,¹²]tetradec-11-en-9-yl]benzoic acid

Description

Chartrenoline belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group. Based on a literature review very few articles have been published on Chartrenoline.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032213132D          

 26 30  0  0  1  0            999 V2000
    2.9297    3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745    2.2260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8675    2.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6124    1.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874    1.2703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5326    2.0550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2924    2.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5475    1.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3360    1.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3747    0.5560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7870   -0.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120   -0.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1642    0.6569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9713    0.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264    1.6128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885    2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0956    2.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6474    2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4545    2.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7096    3.0826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0063    1.6848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923    1.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5853    1.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    2.5398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2004    3.3648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  5 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  4  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 16 24  1  0  0  0  0
  6 25  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  1  0  0  0
M  END

     RDKit          3D

 44 48  0  0  0  0  0  0  0  0999 V2000
   -0.0690   -2.2048   -1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0635   -1.3680   -0.0145 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5093   -1.1157    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165    0.0932    0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293    0.2755    1.0251 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8685   -1.0179    0.6231 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7794   -0.7316   -0.3939 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227    0.6796   -0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9312    1.3260   -0.8494 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066    1.2435   -0.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475    2.4008   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6272    2.5310    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9195    1.2331    0.6021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0388    1.0338   -0.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793   -0.1312   -0.0963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787   -0.0595    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871   -1.1950    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1465   -1.1135    0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8453    0.0717    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2786    0.1280    0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8709   -0.9411    1.1516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9804    1.3043    0.7904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1252    1.2193    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7688    1.1301    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548   -1.9676    0.2374 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5722   -2.9473    1.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734   -3.2399   -1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901   -2.2090   -1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8395   -1.7139   -1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204   -1.9531    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4134    0.6060    2.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4466   -1.4658    1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7851    2.5314   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5573    3.3096   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9423    3.1378   -0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052    3.1571    1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120    1.2821    1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3194   -2.1852    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6988   -2.0258    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4327    1.5776   -0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6818    2.1533    0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2615    2.0709   -0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179   -2.4023   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8776   -2.5076    2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  6 25  1  0
 25 26  1  0
 25  3  1  0
  3  4  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 23  1  0
 23 24  2  0
 19 20  1  0
 20 22  1  0
 20 21  2  0
  3  2  1  0
 24 16  1  0
  4 13  1  0
  8 10  1  0
  4  5  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  1
 13 37  1  1
 12 35  1  0
 12 36  1  0
 11 33  1  0
 11 34  1  0
  5 31  1  1
  6 32  1  1
 25 43  1  6
 26 44  1  0
 17 38  1  0
 18 39  1  0
 23 41  1  0
 24 42  1  0
 22 40  1  0
M  END


  Mrv1652309032213132D          

 26 30  0  0  1  0            999 V2000
    2.9297    3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745    2.2260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8675    2.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6124    1.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874    1.2703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5326    2.0550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2924    2.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5475    1.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3360    1.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3747    0.5560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7870   -0.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120   -0.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1642    0.6569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9713    0.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264    1.6128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885    2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0956    2.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6474    2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4545    2.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7096    3.0826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0063    1.6848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923    1.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5853    1.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    2.5398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2004    3.3648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  5 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  4  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 16 24  1  0  0  0  0
  6 25  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0174016

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1N(O[C@@H]2CCN3[C@@H]4[C@H](OC3=O)[C@@H](O)C1=C24)C1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N2O6/c1-8-12-13-11(6-7-19-14(13)16(15(12)21)25-18(19)24)26-20(8)10-4-2-9(3-5-10)17(22)23/h2-5,8,11,14-16,21H,6-7H2,1H3,(H,22,23)/t8-,11+,14-,15-,16-/m0/s1

> <INCHI_KEY>
HFOOBTGMIDQUPB-HPNFRWIHSA-N

> <FORMULA>
C18H18N2O6

> <MOLECULAR_WEIGHT>
358.35

> <EXACT_MASS>
358.116486308

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.44070219783536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1S,7R,10S,13S,14S)-14-hydroxy-10-methyl-3-oxo-2,8-dioxa-4,9-diazatetracyclo[9.2.1.0^{4,13}.0^{7,12}]tetradec-11-en-9-yl]benzoic acid

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
0.7774733606666664

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.445684402190754

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.532638507458021

> <JCHEM_PKA_STRONGEST_BASIC>
-3.478657642722834

> <JCHEM_POLAR_SURFACE_AREA>
99.53999999999999

> <JCHEM_REFRACTIVITY>
98.7316

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1S,7R,10S,13S,14S)-14-hydroxy-10-methyl-3-oxo-2,8-dioxa-4,9-diazatetracyclo[9.2.1.0^{4,13}.0^{7,12}]tetradec-11-en-9-yl]benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       5.469   5.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.992   4.155   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.486   3.835   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.010   2.371   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.470   2.371   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.994   3.836   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.546   3.836   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.022   2.372   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.494   1.919   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       0.699   1.038   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.469  -0.296   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.009  -0.296   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.040   1.226   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.546   1.546   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       6.023   3.011   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       7.529   3.330   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.005   4.795   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.512   5.115   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.542   3.970   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.048   4.290   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.525   5.754   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      13.078   3.145   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.066   2.505   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.559   2.186   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.240   4.741   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.241   6.281   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4   25                                                  
CONECT    4    3    5   13                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7   25                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    5   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    4   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14    2   16                                                  
CONECT   16   15   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   19   24                                                       
CONECT   24   23   16                                                       
CONECT   25    6    3   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₁₈N₂O₆

Average Mass

358.3500 Da

Monoisotopic Mass

358.11649 Da

IUPAC Name

4-[(1S,7R,10S,13S,14S)-14-hydroxy-10-methyl-3-oxo-2,8-dioxa-4,9-diazatetracyclo[9.2.1.0^{4,13}.0^{7,12}]tetradec-11-en-9-yl]benzoic acid

Traditional Name

4-[(1S,7R,10S,13S,14S)-14-hydroxy-10-methyl-3-oxo-2,8-dioxa-4,9-diazatetracyclo[9.2.1.0^{4,13}.0^{7,12}]tetradec-11-en-9-yl]benzoic acid

CAS Registry Number

Not Available

SMILES

C[C@@H]1N(O[C@@H]2CCN3[C@@H]4[C@H](OC3=O)[C@@H](O)C1=C24)C1=CC=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C18H18N2O6/c1-8-12-13-11(6-7-19-14(13)16(15(12)21)25-18(19)24)26-20(8)10-4-2-9(3-5-10)17(22)23/h2-5,8,11,14-16,21H,6-7H2,1H3,(H,22,23)/t8-,11+,14-,15-,16-/m0/s1

InChI Key

HFOOBTGMIDQUPB-HPNFRWIHSA-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 benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acids

Alternative Parents

Substituents

Benzoic acid
N-phenylhydroxylamine
1-hydroxylamino, 2-unsubstituted benzenoid
Benzoyl
Piperidine
Oxazolidinone
Carbamic acid ester
Oxazolidine
Secondary alcohol
Carbonic acid derivative
Oxacycle
Azacycle
N-organohydroxylamine
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	0.83	ALOGPS
logP	0.78	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	4.53	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	99.54 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	98.73 m³·mol⁻¹	ChemAxon
Polarizability	35.44 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

71266906

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146683571

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-[(1s,7r,10s,13s,14s)-14-hydroxy-10-methyl-3-oxo-2,8-dioxa-4,9-diazatetracyclo[9.2.1.0⁴,¹³.0⁷,¹²]tetradec-11-en-9-yl]benzoic acid (NP0174016)

MOL for NP0174016 (4-[(1s,7r,10s,13s,14s)-14-hydroxy-10-methyl-3-oxo-2,8-dioxa-4,9-diazatetracyclo[9.2.1.0⁴,¹³.0⁷,¹²]tetradec-11-en-9-yl]benzoic acid)

3D MOL for NP0174016 (4-[(1s,7r,10s,13s,14s)-14-hydroxy-10-methyl-3-oxo-2,8-dioxa-4,9-diazatetracyclo[9.2.1.0⁴,¹³.0⁷,¹²]tetradec-11-en-9-yl]benzoic acid)

3D SDF for NP0174016 (4-[(1s,7r,10s,13s,14s)-14-hydroxy-10-methyl-3-oxo-2,8-dioxa-4,9-diazatetracyclo[9.2.1.0⁴,¹³.0⁷,¹²]tetradec-11-en-9-yl]benzoic acid)

3D-SDF for NP0174016 (4-[(1s,7r,10s,13s,14s)-14-hydroxy-10-methyl-3-oxo-2,8-dioxa-4,9-diazatetracyclo[9.2.1.0⁴,¹³.0⁷,¹²]tetradec-11-en-9-yl]benzoic acid)

PDB for NP0174016 (4-[(1s,7r,10s,13s,14s)-14-hydroxy-10-methyl-3-oxo-2,8-dioxa-4,9-diazatetracyclo[9.2.1.0⁴,¹³.0⁷,¹²]tetradec-11-en-9-yl]benzoic acid)

3D PDB for NP0174016 (4-[(1s,7r,10s,13s,14s)-14-hydroxy-10-methyl-3-oxo-2,8-dioxa-4,9-diazatetracyclo[9.2.1.0⁴,¹³.0⁷,¹²]tetradec-11-en-9-yl]benzoic acid)

SMILES for NP0174016 (4-[(1s,7r,10s,13s,14s)-14-hydroxy-10-methyl-3-oxo-2,8-dioxa-4,9-diazatetracyclo[9.2.1.0⁴,¹³.0⁷,¹²]tetradec-11-en-9-yl]benzoic acid)

INCHI for NP0174016 (4-[(1s,7r,10s,13s,14s)-14-hydroxy-10-methyl-3-oxo-2,8-dioxa-4,9-diazatetracyclo[9.2.1.0⁴,¹³.0⁷,¹²]tetradec-11-en-9-yl]benzoic acid)

Structure for NP0174016 (4-[(1s,7r,10s,13s,14s)-14-hydroxy-10-methyl-3-oxo-2,8-dioxa-4,9-diazatetracyclo[9.2.1.0⁴,¹³.0⁷,¹²]tetradec-11-en-9-yl]benzoic acid)

3D Structure for NP0174016 (4-[(1s,7r,10s,13s,14s)-14-hydroxy-10-methyl-3-oxo-2,8-dioxa-4,9-diazatetracyclo[9.2.1.0⁴,¹³.0⁷,¹²]tetradec-11-en-9-yl]benzoic acid)