NP-MRD: Showing NP-Card for (1s,2r,6s,10s)-2,13-dihydroxy-14-[(2e,4e,6s)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-12-(4-hydroxyphenyl)-6-methyl-5,17-dioxa-16-azatricyclo[8.7.0.0¹¹,¹⁶]heptadeca-11,13-diene-4,9,15-trione (NP0330622)

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Record Information

Version

2.0

Created at

2022-09-12 16:08:59 UTC

Updated at

2022-09-12 16:09:00 UTC

NP-MRD ID

NP0330622

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,6s,10s)-2,13-dihydroxy-14-[(2e,4e,6s)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-12-(4-hydroxyphenyl)-6-methyl-5,17-dioxa-16-azatricyclo[8.7.0.0¹¹,¹⁶]heptadeca-11,13-diene-4,9,15-trione

Description

(1S,2R,6S,10S)-2,13-dihydroxy-14-[(2E,4E,6S)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-12-(4-hydroxyphenyl)-6-methyl-5,17-dioxa-16-azatricyclo[8.7.0.0¹¹,¹⁶]Heptadeca-11,13-diene-4,9,15-trione belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. Based on a literature review very few articles have been published on (1S,2R,6S,10S)-2,13-dihydroxy-14-[(2E,4E,6S)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-12-(4-hydroxyphenyl)-6-methyl-5,17-dioxa-16-azatricyclo[8.7.0.0¹¹,¹⁶]Heptadeca-11,13-diene-4,9,15-trione.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309122218092D          

 42 45  0  0  1  0            999 V2000
    8.7924    5.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6654    4.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8959    4.0484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7689    3.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9994    2.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3570    3.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1030    1.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9760    1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6184    0.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2065    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0795   -0.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7220   -0.6226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3101   -0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1831   -1.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255   -1.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6985   -2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291   -2.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021   -3.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -2.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136   -1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676    0.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7946    0.9301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5641    1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6911    2.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0586    1.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767    0.7179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8531   -0.0162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4055   -0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3812    0.1071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0664   -0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    0.8412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524    1.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760    2.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527    0.7590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8833    0.4614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2534    4.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4840    4.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 14 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  2  0  0  0  0
 23 26  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 22  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 27 39  1  0  0  0  0
 39 40  1  6  0  0  0
  3 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END


  Mrv1652309122218092D          

 42 45  0  0  1  0            999 V2000
    8.7924    5.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6654    4.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8959    4.0484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7689    3.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9994    2.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3570    3.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1030    1.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9760    1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6184    0.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2065    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0795   -0.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7220   -0.6226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3101   -0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1831   -1.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255   -1.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6985   -2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291   -2.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021   -3.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -2.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136   -1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676    0.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7946    0.9301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5641    1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6911    2.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0586    1.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767    0.7179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8531   -0.0162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4055   -0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3812    0.1071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0664   -0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    0.8412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524    1.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760    2.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527    0.7590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8833    0.4614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2534    4.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4840    4.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 14 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  2  0  0  0  0
 23 26  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 22  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 27 39  1  0  0  0  0
 39 40  1  6  0  0  0
  3 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0330622

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](CO)\C=C(/C)\C=C\C(=O)C1=C(O)C(=C2[C@H]3[C@H](ON2C1=O)[C@H](O)CC(=O)O[C@@H](C)CCC3=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H35NO10/c1-4-18(15-33)13-16(2)5-11-22(36)27-29(39)25(19-7-9-20(34)10-8-19)28-26-21(35)12-6-17(3)41-24(38)14-23(37)30(26)42-32(28)31(27)40/h5,7-11,13,17-18,23,26,30,33-34,37,39H,4,6,12,14-15H2,1-3H3/b11-5+,16-13+/t17-,18-,23+,26-,30+/m0/s1

> <INCHI_KEY>
MZYQJUCQQHEQSG-BRWFVWOWSA-N

> <FORMULA>
C31H35NO10

> <MOLECULAR_WEIGHT>
581.618

> <EXACT_MASS>
581.226096331

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
61.15153886999792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,6S,10S)-2,13-dihydroxy-14-[(2E,4E,6S)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-12-(4-hydroxyphenyl)-6-methyl-5,17-dioxa-16-azatricyclo[8.7.0.0^{11,16}]heptadeca-11,13-diene-4,9,15-trione

> <JCHEM_LOGP>
2.4573444146666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.31951042653681

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.32587207381179

> <JCHEM_PKA_STRONGEST_BASIC>
-1.636044183479593

> <JCHEM_POLAR_SURFACE_AREA>
170.9

> <JCHEM_REFRACTIVITY>
154.68530000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,6S,10S)-2,13-dihydroxy-14-[(2E,4E,6S)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-12-(4-hydroxyphenyl)-6-methyl-5,17-dioxa-16-azatricyclo[8.7.0.0^{11,16}]heptadeca-11,13-diene-4,9,15-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      16.412   9.634   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.175   8.113   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.739   7.557   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.502   6.035   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.066   5.480   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.866   6.446   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.829   3.958   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.392   3.403   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.155   1.881   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.354   0.915   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.719   1.326   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.482  -0.196   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.681  -1.162   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.045  -0.752   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.808  -2.273   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.008  -3.239   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.771  -4.761   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.334  -5.317   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.097  -6.838   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.135  -4.350   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.372  -2.829   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.846   0.214   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       7.083   1.736   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       8.520   2.292   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.757   3.813   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.709   2.432   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.623   1.340   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.326  -0.030   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.490  -1.324   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.193  -2.694   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.952  -1.247   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.250   0.123   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.712   0.200   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.124  -1.094   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.009   1.570   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.844   2.864   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.142   4.234   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.382   2.787   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.085   1.417   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.649   0.861   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      13.540   8.523   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      12.103   7.968   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   41                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   24                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   22                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   15                                                       
CONECT   22   14   23   28                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   11   25                                                  
CONECT   25   24                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28   39                                                  
CONECT   28   27   22   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   27   40                                                  
CONECT   40   39                                                            
CONECT   41    3   42                                                       
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₃₅NO₁₀

Average Mass

581.6180 Da

Monoisotopic Mass

581.22610 Da

IUPAC Name

(1S,2R,6S,10S)-2,13-dihydroxy-14-[(2E,4E,6S)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-12-(4-hydroxyphenyl)-6-methyl-5,17-dioxa-16-azatricyclo[8.7.0.0^{11,16}]heptadeca-11,13-diene-4,9,15-trione

Traditional Name

(1S,2R,6S,10S)-2,13-dihydroxy-14-[(2E,4E,6S)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-12-(4-hydroxyphenyl)-6-methyl-5,17-dioxa-16-azatricyclo[8.7.0.0^{11,16}]heptadeca-11,13-diene-4,9,15-trione

CAS Registry Number

Not Available

SMILES

CC[C@H](CO)\C=C(/C)\C=C\C(=O)C1=C(O)C(=C2[C@H]3[C@H](ON2C1=O)[C@H](O)CC(=O)O[C@@H](C)CCC3=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C31H35NO10/c1-4-18(15-33)13-16(2)5-11-22(36)27-29(39)25(19-7-9-20(34)10-8-19)28-26-21(35)12-6-17(3)41-24(38)14-23(37)30(26)42-32(28)31(27)40/h5,7-11,13,17-18,23,26,30,33-34,37,39H,4,6,12,14-15H2,1-3H3/b11-5+,16-13+/t17-,18-,23+,26-,30+/m0/s1

InChI Key

MZYQJUCQQHEQSG-BRWFVWOWSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Phenylpyridines

Direct Parent

Phenylpyridines

Alternative Parents

Substituents

3-phenylpyridine
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Hydroxypyridine
Pyridinone
Phenol
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous amide
Vinylogous acid
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Secondary alcohol
Lactone
Lactam
Ketone
Carboxylic acid ester
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
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	2.46	ChemAxon
pKa (Strongest Acidic)	8.33	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	170.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	154.69 m³·mol⁻¹	ChemAxon
Polarizability	61.15 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

163010522

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,6s,10s)-2,13-dihydroxy-14-[(2e,4e,6s)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-12-(4-hydroxyphenyl)-6-methyl-5,17-dioxa-16-azatricyclo[8.7.0.0¹¹,¹⁶]heptadeca-11,13-diene-4,9,15-trione (NP0330622)

MOL for NP0330622 ((1s,2r,6s,10s)-2,13-dihydroxy-14-[(2e,4e,6s)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-12-(4-hydroxyphenyl)-6-methyl-5,17-dioxa-16-azatricyclo[8.7.0.0¹¹,¹⁶]heptadeca-11,13-diene-4,9,15-trione)

3D MOL for NP0330622 ((1s,2r,6s,10s)-2,13-dihydroxy-14-[(2e,4e,6s)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-12-(4-hydroxyphenyl)-6-methyl-5,17-dioxa-16-azatricyclo[8.7.0.0¹¹,¹⁶]heptadeca-11,13-diene-4,9,15-trione)

3D SDF for NP0330622 ((1s,2r,6s,10s)-2,13-dihydroxy-14-[(2e,4e,6s)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-12-(4-hydroxyphenyl)-6-methyl-5,17-dioxa-16-azatricyclo[8.7.0.0¹¹,¹⁶]heptadeca-11,13-diene-4,9,15-trione)

3D-SDF for NP0330622 ((1s,2r,6s,10s)-2,13-dihydroxy-14-[(2e,4e,6s)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-12-(4-hydroxyphenyl)-6-methyl-5,17-dioxa-16-azatricyclo[8.7.0.0¹¹,¹⁶]heptadeca-11,13-diene-4,9,15-trione)

PDB for NP0330622 ((1s,2r,6s,10s)-2,13-dihydroxy-14-[(2e,4e,6s)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-12-(4-hydroxyphenyl)-6-methyl-5,17-dioxa-16-azatricyclo[8.7.0.0¹¹,¹⁶]heptadeca-11,13-diene-4,9,15-trione)

3D PDB for NP0330622 ((1s,2r,6s,10s)-2,13-dihydroxy-14-[(2e,4e,6s)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-12-(4-hydroxyphenyl)-6-methyl-5,17-dioxa-16-azatricyclo[8.7.0.0¹¹,¹⁶]heptadeca-11,13-diene-4,9,15-trione)

SMILES for NP0330622 ((1s,2r,6s,10s)-2,13-dihydroxy-14-[(2e,4e,6s)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-12-(4-hydroxyphenyl)-6-methyl-5,17-dioxa-16-azatricyclo[8.7.0.0¹¹,¹⁶]heptadeca-11,13-diene-4,9,15-trione)

INCHI for NP0330622 ((1s,2r,6s,10s)-2,13-dihydroxy-14-[(2e,4e,6s)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-12-(4-hydroxyphenyl)-6-methyl-5,17-dioxa-16-azatricyclo[8.7.0.0¹¹,¹⁶]heptadeca-11,13-diene-4,9,15-trione)

Structure for NP0330622 ((1s,2r,6s,10s)-2,13-dihydroxy-14-[(2e,4e,6s)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-12-(4-hydroxyphenyl)-6-methyl-5,17-dioxa-16-azatricyclo[8.7.0.0¹¹,¹⁶]heptadeca-11,13-diene-4,9,15-trione)

3D Structure for NP0330622 ((1s,2r,6s,10s)-2,13-dihydroxy-14-[(2e,4e,6s)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-12-(4-hydroxyphenyl)-6-methyl-5,17-dioxa-16-azatricyclo[8.7.0.0¹¹,¹⁶]heptadeca-11,13-diene-4,9,15-trione)