NP-MRD: Showing NP-Card for (2e,4e,6e)-7-{3-hydroxy-5-[(4e,6e)-8-[(1-hydroxy-2-{2,4,5-trihydroxy-5-methyl-6-[(1e,3e)-penta-1,3-dien-1-yl]oxan-2-yl}butylidene)amino]-3-methoxy-4-methylocta-4,6-dien-2-yl]oxolan-2-yl}hepta-2,4,6-trienoic acid (NP0286318)

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Record Information

Version

2.0

Created at

2022-09-09 14:50:31 UTC

Updated at

2022-09-09 14:50:31 UTC

NP-MRD ID

NP0286318

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e,4e,6e)-7-{3-hydroxy-5-[(4e,6e)-8-[(1-hydroxy-2-{2,4,5-trihydroxy-5-methyl-6-[(1e,3e)-penta-1,3-dien-1-yl]oxan-2-yl}butylidene)amino]-3-methoxy-4-methylocta-4,6-dien-2-yl]oxolan-2-yl}hepta-2,4,6-trienoic acid

Description

93522-10-2 Belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. Based on a literature review very few articles have been published on 93522-10-2.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309092216502D          

 47 48  0  0  0  0            999 V2000
    2.3609    3.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8306    3.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182    3.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879    4.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246    4.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549    4.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6674    4.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1977    5.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280    4.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9121    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9121    6.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6266    6.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6266    5.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6266    4.4405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3411    5.6780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0556    5.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0556    4.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7700    4.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7700    3.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4845    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1990    3.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4845    1.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7700    1.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7700    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1990    1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9134    1.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1990    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5315    0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7865   -0.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3015   -1.2090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6115   -0.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0964   -1.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9169   -1.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4018   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2223   -1.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7072   -2.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5277   -2.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0126   -2.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6770   -3.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8331   -2.8663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8664    0.2431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155    6.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1030    6.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209    6.9593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727    5.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0774    6.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2119    5.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  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  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 31 41  1  0  0  0  0
 27 41  1  0  0  0  0
  8 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
  6 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END


  Mrv1652309092216502D          

 47 48  0  0  0  0            999 V2000
    2.3609    3.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8306    3.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182    3.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879    4.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246    4.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549    4.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6674    4.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1977    5.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280    4.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9121    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9121    6.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6266    6.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6266    5.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6266    4.4405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3411    5.6780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0556    5.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0556    4.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7700    4.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7700    3.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4845    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1990    3.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4845    1.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7700    1.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7700    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1990    1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9134    1.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1990    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5315    0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7865   -0.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3015   -1.2090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6115   -0.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0964   -1.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9169   -1.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4018   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2223   -1.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7072   -2.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5277   -2.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0126   -2.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6770   -3.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8331   -2.8663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8664    0.2431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155    6.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1030    6.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209    6.9593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727    5.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0774    6.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2119    5.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  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  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 31 41  1  0  0  0  0
 27 41  1  0  0  0  0
  8 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
  6 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0286318

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C(O)=NC\C=C\C=C(/C)C(OC)C(C)C1CC(O)C(O1)\C=C\C=C\C=C\C(O)=O)C1(O)CC(O)C(C)(O)C(O1)\C=C\C=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C36H53NO10/c1-7-9-12-19-31-35(5,43)30(39)23-36(44,47-31)26(8-2)34(42)37-21-16-15-17-24(3)33(45-6)25(4)29-22-27(38)28(46-29)18-13-10-11-14-20-32(40)41/h7,9-20,25-31,33,38-39,43-44H,8,21-23H2,1-6H3,(H,37,42)(H,40,41)/b9-7+,11-10+,16-15+,18-13+,19-12+,20-14+,24-17+

> <INCHI_KEY>
OSKAZZUZQORABG-UQKUNJBPSA-N

> <FORMULA>
C36H53NO10

> <MOLECULAR_WEIGHT>
659.817

> <EXACT_MASS>
659.366946911

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
73.34393512760218

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E)-7-{3-hydroxy-5-[(4E,6E)-8-[(1-hydroxy-2-{2,4,5-trihydroxy-5-methyl-6-[(1E,3E)-penta-1,3-dien-1-yl]oxan-2-yl}butylidene)amino]-3-methoxy-4-methylocta-4,6-dien-2-yl]oxolan-2-yl}hepta-2,4,6-trienoic acid

> <JCHEM_LOGP>
3.02473747802723

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.243977650832367

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.136827251537504

> <JCHEM_PKA_STRONGEST_BASIC>
5.564756937998872

> <JCHEM_POLAR_SURFACE_AREA>
178.49999999999997

> <JCHEM_REFRACTIVITY>
186.49410000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E)-7-{3-hydroxy-5-[(4E,6E)-8-[(1-hydroxy-2-{2,4,5-trihydroxy-5-methyl-6-[(1E,3E)-penta-1,3-dien-1-yl]oxan-2-yl}butylidene)amino]-3-methoxy-4-methylocta-4,6-dien-2-yl]oxolan-2-yl}hepta-2,4,6-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       4.407   5.912   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.417   7.092   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.901   6.825   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.911   8.004   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.606   7.737   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.596   8.917   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.112   8.649   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.102   9.829   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.092   8.649   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.436  10.599   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.436  12.139   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.770  12.909   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.770   9.829   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.770   8.289   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -8.103  10.599   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -9.437   9.829   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.437   8.289   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.771   7.519   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.771   5.979   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.104   5.209   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -13.438   5.979   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.104   3.669   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -10.771   2.899   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -10.771   1.359   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -13.438   2.899   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -14.772   3.669   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -13.438   1.359   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -12.192   0.454   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -12.668  -1.011   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -11.763  -2.257   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -14.208  -1.011   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -15.113  -2.257   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -16.645  -2.096   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -17.550  -3.342   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -19.082  -3.181   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -19.987  -4.427   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -21.518  -4.266   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -22.424  -5.511   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -21.797  -6.918   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -23.955  -5.350   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -14.684   0.454   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.576  11.276   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.059  11.544   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.532  12.991   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.069  10.364   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.144  11.312   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.396   9.888   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   45                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   42                                             
CONECT    9    8                                                            
CONECT   10    8   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   41                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   41                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   31   27                                                       
CONECT   42    8   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43    6   46   47                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₃NO₁₀

Average Mass

659.8170 Da

Monoisotopic Mass

659.36695 Da

IUPAC Name

(2E,4E,6E)-7-{3-hydroxy-5-[(4E,6E)-8-[(1-hydroxy-2-{2,4,5-trihydroxy-5-methyl-6-[(1E,3E)-penta-1,3-dien-1-yl]oxan-2-yl}butylidene)amino]-3-methoxy-4-methylocta-4,6-dien-2-yl]oxolan-2-yl}hepta-2,4,6-trienoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C(O)=NC\C=C\C=C(/C)C(OC)C(C)C1CC(O)C(O1)\C=C\C=C\C=C\C(O)=O)C1(O)CC(O)C(C)(O)C(O1)\C=C\C=C\C

InChI Identifier

InChI=1S/C36H53NO10/c1-7-9-12-19-31-35(5,43)30(39)23-36(44,47-31)26(8-2)34(42)37-21-16-15-17-24(3)33(45-6)25(4)29-22-27(38)28(46-29)18-13-10-11-14-20-32(40)41/h7,9-20,25-31,33,38-39,43-44H,8,21-23H2,1-6H3,(H,37,42)(H,40,41)/b9-7+,11-10+,16-15+,18-13+,19-12+,20-14+,24-17+

InChI Key

OSKAZZUZQORABG-UQKUNJBPSA-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 c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

C-glycosyl compounds

Alternative Parents

Substituents

C-glycosyl compound
Medium-chain fatty acid
Hydroxy fatty acid
Heterocyclic fatty acid
Branched fatty acid
Amino fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Oxane
N-acyl-amine
Monosaccharide
Fatty amide
Tetrahydrofuran
Tertiary alcohol
Secondary carboxylic acid amide
Secondary alcohol
Hemiacetal
Carboxamide group
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
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	3.02	ChemAxon
pKa (Strongest Acidic)	3.14	ChemAxon
pKa (Strongest Basic)	5.56	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	178.5 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	186.49 m³·mol⁻¹	ChemAxon
Polarizability	73.34 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	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

C00017802

Chemspider ID

4944279

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6439903

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e,4e,6e)-7-{3-hydroxy-5-[(4e,6e)-8-[(1-hydroxy-2-{2,4,5-trihydroxy-5-methyl-6-[(1e,3e)-penta-1,3-dien-1-yl]oxan-2-yl}butylidene)amino]-3-methoxy-4-methylocta-4,6-dien-2-yl]oxolan-2-yl}hepta-2,4,6-trienoic acid (NP0286318)

MOL for NP0286318 ((2e,4e,6e)-7-{3-hydroxy-5-[(4e,6e)-8-[(1-hydroxy-2-{2,4,5-trihydroxy-5-methyl-6-[(1e,3e)-penta-1,3-dien-1-yl]oxan-2-yl}butylidene)amino]-3-methoxy-4-methylocta-4,6-dien-2-yl]oxolan-2-yl}hepta-2,4,6-trienoic acid)

3D MOL for NP0286318 ((2e,4e,6e)-7-{3-hydroxy-5-[(4e,6e)-8-[(1-hydroxy-2-{2,4,5-trihydroxy-5-methyl-6-[(1e,3e)-penta-1,3-dien-1-yl]oxan-2-yl}butylidene)amino]-3-methoxy-4-methylocta-4,6-dien-2-yl]oxolan-2-yl}hepta-2,4,6-trienoic acid)

3D SDF for NP0286318 ((2e,4e,6e)-7-{3-hydroxy-5-[(4e,6e)-8-[(1-hydroxy-2-{2,4,5-trihydroxy-5-methyl-6-[(1e,3e)-penta-1,3-dien-1-yl]oxan-2-yl}butylidene)amino]-3-methoxy-4-methylocta-4,6-dien-2-yl]oxolan-2-yl}hepta-2,4,6-trienoic acid)

3D-SDF for NP0286318 ((2e,4e,6e)-7-{3-hydroxy-5-[(4e,6e)-8-[(1-hydroxy-2-{2,4,5-trihydroxy-5-methyl-6-[(1e,3e)-penta-1,3-dien-1-yl]oxan-2-yl}butylidene)amino]-3-methoxy-4-methylocta-4,6-dien-2-yl]oxolan-2-yl}hepta-2,4,6-trienoic acid)

PDB for NP0286318 ((2e,4e,6e)-7-{3-hydroxy-5-[(4e,6e)-8-[(1-hydroxy-2-{2,4,5-trihydroxy-5-methyl-6-[(1e,3e)-penta-1,3-dien-1-yl]oxan-2-yl}butylidene)amino]-3-methoxy-4-methylocta-4,6-dien-2-yl]oxolan-2-yl}hepta-2,4,6-trienoic acid)

3D PDB for NP0286318 ((2e,4e,6e)-7-{3-hydroxy-5-[(4e,6e)-8-[(1-hydroxy-2-{2,4,5-trihydroxy-5-methyl-6-[(1e,3e)-penta-1,3-dien-1-yl]oxan-2-yl}butylidene)amino]-3-methoxy-4-methylocta-4,6-dien-2-yl]oxolan-2-yl}hepta-2,4,6-trienoic acid)

SMILES for NP0286318 ((2e,4e,6e)-7-{3-hydroxy-5-[(4e,6e)-8-[(1-hydroxy-2-{2,4,5-trihydroxy-5-methyl-6-[(1e,3e)-penta-1,3-dien-1-yl]oxan-2-yl}butylidene)amino]-3-methoxy-4-methylocta-4,6-dien-2-yl]oxolan-2-yl}hepta-2,4,6-trienoic acid)

INCHI for NP0286318 ((2e,4e,6e)-7-{3-hydroxy-5-[(4e,6e)-8-[(1-hydroxy-2-{2,4,5-trihydroxy-5-methyl-6-[(1e,3e)-penta-1,3-dien-1-yl]oxan-2-yl}butylidene)amino]-3-methoxy-4-methylocta-4,6-dien-2-yl]oxolan-2-yl}hepta-2,4,6-trienoic acid)

Structure for NP0286318 ((2e,4e,6e)-7-{3-hydroxy-5-[(4e,6e)-8-[(1-hydroxy-2-{2,4,5-trihydroxy-5-methyl-6-[(1e,3e)-penta-1,3-dien-1-yl]oxan-2-yl}butylidene)amino]-3-methoxy-4-methylocta-4,6-dien-2-yl]oxolan-2-yl}hepta-2,4,6-trienoic acid)

3D Structure for NP0286318 ((2e,4e,6e)-7-{3-hydroxy-5-[(4e,6e)-8-[(1-hydroxy-2-{2,4,5-trihydroxy-5-methyl-6-[(1e,3e)-penta-1,3-dien-1-yl]oxan-2-yl}butylidene)amino]-3-methoxy-4-methylocta-4,6-dien-2-yl]oxolan-2-yl}hepta-2,4,6-trienoic acid)