NP-MRD: Showing NP-Card for n-[(1e,3e,5r)-5-[(2r,4e,6e,10s,11s,12z,14s,18e)-11,14-dihydroxy-10-(c-hydroxycarbonimidoyloxy)-4-methyl-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-3-methylhexa-1,3-dien-1-yl]-3-methylbut-2-enimidic acid (NP0291187)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-09-09 22:11:17 UTC

Updated at

2022-09-09 22:11:17 UTC

NP-MRD ID

NP0291187

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(1e,3e,5r)-5-[(2r,4e,6e,10s,11s,12z,14s,18e)-11,14-dihydroxy-10-(c-hydroxycarbonimidoyloxy)-4-methyl-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-3-methylhexa-1,3-dien-1-yl]-3-methylbut-2-enimidic acid

Description

N-[(1E,3E,5R)-5-[(2R,4E,6E,10S,11S,12Z,14S,18E)-11,14-dihydroxy-10-(C-hydroxycarbonimidoyloxy)-4-methyl-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-3-methylhexa-1,3-dien-1-yl]-3-methylbut-2-enimidic acid belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. n-[(1e,3e,5r)-5-[(2r,4e,6e,10s,11s,12z,14s,18e)-11,14-dihydroxy-10-(c-hydroxycarbonimidoyloxy)-4-methyl-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-3-methylhexa-1,3-dien-1-yl]-3-methylbut-2-enimidic acid is found in Synoicum adareanum. Based on a literature review very few articles have been published on N-[(1E,3E,5R)-5-[(2R,4E,6E,10S,11S,12Z,14S,18E)-11,14-dihydroxy-10-(C-hydroxycarbonimidoyloxy)-4-methyl-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-3-methylhexa-1,3-dien-1-yl]-3-methylbut-2-enimidic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309102200112D          

 42 42  0  0  1  0            999 V2000
    1.7707    9.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871    8.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1025    8.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881    7.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5045    7.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3199    7.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2056    6.3231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7220    5.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9394    4.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548    4.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404    3.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569    2.8551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9723    2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.0862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6733    2.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897    1.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051    1.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8907    0.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071    0.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082   -0.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246   -1.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3256   -2.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102   -2.1507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0266   -2.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420   -2.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1410   -1.8997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3584   -3.3120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112   -2.9197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7276   -3.5630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958   -3.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794   -2.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784   -1.6329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9938   -1.5074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6620   -0.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9610   -0.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7435    1.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271    1.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261    2.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097    3.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415    2.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 15 13  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  2  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  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 15 42  1  0  0  0  0
M  END


  Mrv1652309102200112D          

 42 42  0  0  1  0            999 V2000
    1.7707    9.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871    8.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1025    8.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881    7.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5045    7.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3199    7.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2056    6.3231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7220    5.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9394    4.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548    4.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404    3.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569    2.8551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9723    2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.0862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6733    2.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897    1.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051    1.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8907    0.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071    0.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082   -0.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246   -1.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3256   -2.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102   -2.1507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0266   -2.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420   -2.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1410   -1.8997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3584   -3.3120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112   -2.9197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7276   -3.5630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958   -3.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794   -2.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784   -1.6329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9938   -1.5074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6620   -0.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9610   -0.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7435    1.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271    1.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261    2.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097    3.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415    2.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 15 13  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  2  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  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 15 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0291187

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](\C=C(/C)\C=C\N=C(O)C=C(C)C)[C@H]1C\C(C)=C\C=C\CC[C@H](OC(O)=N)[C@@H](O)\C=C/[C@@H](O)CCC\C=C\C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C33H48N2O7/c1-23(2)20-31(38)35-19-18-25(4)21-26(5)30-22-24(3)12-8-6-10-14-29(42-33(34)40)28(37)17-16-27(36)13-9-7-11-15-32(39)41-30/h6,8,11-12,15-21,26-30,36-37H,7,9-10,13-14,22H2,1-5H3,(H2,34,40)(H,35,38)/b8-6+,15-11+,17-16-,19-18+,24-12+,25-21+/t26-,27+,28+,29+,30-/m1/s1

> <INCHI_KEY>
HEOKDDVDVGNHMR-YUXKJVEESA-N

> <FORMULA>
C33H48N2O7

> <MOLECULAR_WEIGHT>
584.754

> <EXACT_MASS>
584.346151894

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
65.1757479965946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1E,3E,5R)-5-[(2R,4E,6E,10S,11S,12Z,14S,18E)-11,14-dihydroxy-10-(C-hydroxycarbonimidoyloxy)-4-methyl-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-3-methylhexa-1,3-dien-1-yl]-3-methylbut-2-enimidic acid

> <JCHEM_LOGP>
3.2226165805138542

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.403133967856867

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.091250444673128

> <JCHEM_PKA_STRONGEST_BASIC>
10.935061274618764

> <JCHEM_POLAR_SURFACE_AREA>
152.66000000000003

> <JCHEM_REFRACTIVITY>
182.33840000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1E,3E,5R)-5-[(2R,4E,6E,10S,11S,12Z,14S,18E)-11,14-dihydroxy-10-(C-hydroxycarbonimidoyloxy)-4-methyl-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-3-methylhexa-1,3-dien-1-yl]-3-methylbut-2-enimidic acid

> <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       3.305  17.076   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.269  15.875   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.791  16.109   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.711  14.439   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.675  13.238   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.197  13.473   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       4.117  11.803   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       5.081  10.602   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.523   9.167   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.487   7.966   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.009   8.200   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.929   6.530   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.893   5.329   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.415   5.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   3.894   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.857   4.129   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.821   2.928   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.343   3.162   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.263   1.492   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.227   0.291   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.669  -1.144   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.633  -2.345   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.074  -3.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.552  -4.015   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.516  -5.216   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.038  -4.981   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       9.597  -3.546   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0      10.002  -6.182   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.994  -5.450   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.958  -6.651   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.472  -5.684   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.508  -4.483   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.066  -3.048   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.588  -2.814   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.102  -1.847   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.660  -0.412   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.696   0.789   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.255   2.225   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.291   3.426   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.849   4.861   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.885   6.062   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.371   5.095   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   42                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   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                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   15                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   84    0
END

View in JSmol

Synonyms

Value	Source
N-[(1E,3E,5R)-5-[(2R,4E,6E,10S,11S,12Z,14S,18E)-11,14-Dihydroxy-10-(C-hydroxycarbonimidoyloxy)-4-methyl-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-3-methylhexa-1,3-dien-1-yl]-3-methylbut-2-enimidate	Generator

Chemical Formula

C₃₃H₄₈N₂O₇

Average Mass

584.7540 Da

Monoisotopic Mass

584.34615 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](\C=C(/C)\C=C\N=C(O)C=C(C)C)[C@H]1C\C(C)=C\C=C\CC[C@H](OC(O)=N)[C@@H](O)\C=C/[C@@H](O)CCC\C=C\C(=O)O1

InChI Identifier

InChI=1S/C33H48N2O7/c1-23(2)20-31(38)35-19-18-25(4)21-26(5)30-22-24(3)12-8-6-10-14-29(42-33(34)40)28(37)17-16-27(36)13-9-7-11-15-32(39)41-30/h6,8,11-12,15-21,26-30,36-37H,7,9-10,13-14,22H2,1-5H3,(H2,34,40)(H,35,38)/b8-6+,15-11+,17-16-,19-18+,24-12+,25-21+/t26-,27+,28+,29+,30-/m1/s1

InChI Key

HEOKDDVDVGNHMR-YUXKJVEESA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Synoicum adareanum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.22	ChemAxon
pKa (Strongest Acidic)	-4.1	ChemAxon
pKa (Strongest Basic)	10.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	152.66 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	182.34 m³·mol⁻¹	ChemAxon
Polarizability	65.18 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

163094119

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(1e,3e,5r)-5-[(2r,4e,6e,10s,11s,12z,14s,18e)-11,14-dihydroxy-10-(c-hydroxycarbonimidoyloxy)-4-methyl-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-3-methylhexa-1,3-dien-1-yl]-3-methylbut-2-enimidic acid (NP0291187)

MOL for NP0291187 (n-[(1e,3e,5r)-5-[(2r,4e,6e,10s,11s,12z,14s,18e)-11,14-dihydroxy-10-(c-hydroxycarbonimidoyloxy)-4-methyl-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-3-methylhexa-1,3-dien-1-yl]-3-methylbut-2-enimidic acid)

3D MOL for NP0291187 (n-[(1e,3e,5r)-5-[(2r,4e,6e,10s,11s,12z,14s,18e)-11,14-dihydroxy-10-(c-hydroxycarbonimidoyloxy)-4-methyl-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-3-methylhexa-1,3-dien-1-yl]-3-methylbut-2-enimidic acid)

3D SDF for NP0291187 (n-[(1e,3e,5r)-5-[(2r,4e,6e,10s,11s,12z,14s,18e)-11,14-dihydroxy-10-(c-hydroxycarbonimidoyloxy)-4-methyl-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-3-methylhexa-1,3-dien-1-yl]-3-methylbut-2-enimidic acid)

3D-SDF for NP0291187 (n-[(1e,3e,5r)-5-[(2r,4e,6e,10s,11s,12z,14s,18e)-11,14-dihydroxy-10-(c-hydroxycarbonimidoyloxy)-4-methyl-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-3-methylhexa-1,3-dien-1-yl]-3-methylbut-2-enimidic acid)

PDB for NP0291187 (n-[(1e,3e,5r)-5-[(2r,4e,6e,10s,11s,12z,14s,18e)-11,14-dihydroxy-10-(c-hydroxycarbonimidoyloxy)-4-methyl-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-3-methylhexa-1,3-dien-1-yl]-3-methylbut-2-enimidic acid)

3D PDB for NP0291187 (n-[(1e,3e,5r)-5-[(2r,4e,6e,10s,11s,12z,14s,18e)-11,14-dihydroxy-10-(c-hydroxycarbonimidoyloxy)-4-methyl-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-3-methylhexa-1,3-dien-1-yl]-3-methylbut-2-enimidic acid)

SMILES for NP0291187 (n-[(1e,3e,5r)-5-[(2r,4e,6e,10s,11s,12z,14s,18e)-11,14-dihydroxy-10-(c-hydroxycarbonimidoyloxy)-4-methyl-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-3-methylhexa-1,3-dien-1-yl]-3-methylbut-2-enimidic acid)

INCHI for NP0291187 (n-[(1e,3e,5r)-5-[(2r,4e,6e,10s,11s,12z,14s,18e)-11,14-dihydroxy-10-(c-hydroxycarbonimidoyloxy)-4-methyl-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-3-methylhexa-1,3-dien-1-yl]-3-methylbut-2-enimidic acid)

Structure for NP0291187 (n-[(1e,3e,5r)-5-[(2r,4e,6e,10s,11s,12z,14s,18e)-11,14-dihydroxy-10-(c-hydroxycarbonimidoyloxy)-4-methyl-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-3-methylhexa-1,3-dien-1-yl]-3-methylbut-2-enimidic acid)

3D Structure for NP0291187 (n-[(1e,3e,5r)-5-[(2r,4e,6e,10s,11s,12z,14s,18e)-11,14-dihydroxy-10-(c-hydroxycarbonimidoyloxy)-4-methyl-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-3-methylhexa-1,3-dien-1-yl]-3-methylbut-2-enimidic acid)