NP-MRD: Showing NP-Card for 3-({2-[(1,6-dihydroxy-4-methylhexa-2,4-dien-1-ylidene)amino]-3-phenylbutanoyl}oxy)-2-methylbutanoic acid (NP0281970)

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Record Information

Version

2.0

Created at

2022-09-09 08:37:12 UTC

Updated at

2022-09-09 08:37:12 UTC

NP-MRD ID

NP0281970

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-({2-[(1,6-dihydroxy-4-methylhexa-2,4-dien-1-ylidene)amino]-3-phenylbutanoyl}oxy)-2-methylbutanoic acid

Description

3-({2-[(1,6-Dihydroxy-4-methylhexa-2,4-dien-1-ylidene)amino]-3-phenylbutanoyl}oxy)-2-methylbutanoic acid belongs to the class of organic compounds known as depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating. 3-({2-[(1,6-dihydroxy-4-methylhexa-2,4-dien-1-ylidene)amino]-3-phenylbutanoyl}oxy)-2-methylbutanoic acid is found in Streptomyces caniferus. Based on a literature review very few articles have been published on 3-({2-[(1,6-dihydroxy-4-methylhexa-2,4-dien-1-ylidene)amino]-3-phenylbutanoyl}oxy)-2-methylbutanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092210372D          

 29 29  0  0  0  0            999 V2000
   10.0534    4.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3235    3.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7834    2.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9732    3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4332    2.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7032    1.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230    2.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0028    2.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327    1.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525    2.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825    1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323    0.6139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023    2.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3530    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631    1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129    0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -0.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627    0.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0028    0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1336    3.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6737    4.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4036    4.8234    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  4  0  0  0
  3  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  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  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
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
  2 27  2  0  0  0  0
 27 28  1  4  0  0  0
 28 29  1  0  0  0  0
M  END

     RDKit          3D

 58 58  0  0  0  0  0  0  0  0999 V2000
    4.5784   -2.0452    1.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8060   -1.2216    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7288   -0.5026   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950   -0.3617    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783   -0.8005    1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808   -1.6338    2.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348   -0.4322    1.0503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538    0.4012    0.1461 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7777   -0.0067    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5417    0.5354   -0.7430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2652   -0.9909    0.8855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6047   -1.3727    0.8072 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3594   -1.0676    2.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7998   -2.8168    0.4303 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0717   -3.1726   -0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2488   -3.0537    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9261   -3.8726    0.8503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8722   -2.3191   -0.7908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1879    1.8522    0.5739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7634    2.1628    1.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185    2.8200   -0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883    3.2565   -1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493    4.1732   -2.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2171    4.6945   -2.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384    4.2780   -1.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7807    3.3551   -0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   -1.2568   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6245   -0.6071   -1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8558    0.1746   -1.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3697   -1.4271    2.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147   -2.5208    1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9473   -2.8952    1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144    0.0852   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9897    0.3464   -0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893   -1.4818    3.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0719    0.3320   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1090   -0.7689    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458   -1.4027    2.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5462    0.0318    2.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3337   -1.6009    2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610   -3.5204    1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0002   -2.8532   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5848   -2.7615   -1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0533   -4.2992   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7480   -2.5197   -1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9419    1.9384    0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827    1.7695    2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671    1.8224    2.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400    3.2664    1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853    2.8417   -1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659    4.5150   -3.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5021    5.4247   -3.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480    4.6981   -1.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5428    3.0925    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7811   -1.8835    0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1676   -1.3569   -1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5148    0.0134   -0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3647    0.9448   -2.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 11  1  0
 11  9  1  0
  9 10  2  0
  9  8  1  0
  8  7  1  0
  7  5  2  0
  5  6  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  1  0
  2 27  2  0
 27 28  1  0
 28 29  1  0
  8 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 18  1  0
 16 17  2  0
 26 21  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 12 37  1  6
  8 36  1  6
  6 35  1  0
  4 34  1  0
  3 33  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 27 55  1  0
 28 56  1  0
 28 57  1  0
 29 58  1  0
 19 46  1  1
 20 47  1  0
 20 48  1  0
 20 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 14 41  1  1
 15 42  1  0
 15 43  1  0
 15 44  1  0
 18 45  1  0
M  END


  Mrv1652309092210372D          

 29 29  0  0  0  0            999 V2000
   10.0534    4.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3235    3.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7834    2.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9732    3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4332    2.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7032    1.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230    2.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0028    2.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327    1.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525    2.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825    1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323    0.6139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023    2.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3530    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631    1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129    0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -0.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627    0.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0028    0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1336    3.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6737    4.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4036    4.8234    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  4  0  0  0
  3  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  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  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
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
  2 27  2  0  0  0  0
 27 28  1  4  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0281970

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(OC(=O)C(N=C(O)C=CC(C)=CCO)C(C)C1=CC=CC=C1)C(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H29NO6/c1-14(12-13-24)10-11-19(25)23-20(16(3)18-8-6-5-7-9-18)22(28)29-17(4)15(2)21(26)27/h5-12,15-17,20,24H,13H2,1-4H3,(H,23,25)(H,26,27)

> <INCHI_KEY>
KFJCKGHURGOYCG-UHFFFAOYSA-N

> <FORMULA>
C22H29NO6

> <MOLECULAR_WEIGHT>
403.475

> <EXACT_MASS>
403.199487658

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
43.33611413503631

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-({2-[(1,6-dihydroxy-4-methylhexa-2,4-dien-1-ylidene)amino]-3-phenylbutanoyl}oxy)-2-methylbutanoic acid

> <JCHEM_LOGP>
3.5342238029999993

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.285062391616179

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.148688920333082

> <JCHEM_PKA_STRONGEST_BASIC>
1.7621318285167706

> <JCHEM_POLAR_SURFACE_AREA>
116.42000000000002

> <JCHEM_REFRACTIVITY>
110.79630000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-({2-[(1,6-dihydroxy-4-methylhexa-2,4-dien-1-ylidene)amino]-3-phenylbutanoyl}oxy)-2-methylbutanoic 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      18.766   8.131   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.270   6.675   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.262   5.511   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.750   5.802   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.742   4.638   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      16.246   3.183   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      14.230   4.929   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      13.221   3.765   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.709   4.056   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.205   5.511   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      10.701   2.892   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.189   3.183   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.685   4.638   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.181   2.019   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.685   0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.660   1.146   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.164   3.765   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      13.726   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.238   2.019   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.717   1.146   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.221  -0.309   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.213  -1.473   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.701  -1.182   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.197   0.273   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.205   1.437   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.783   6.384   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.791   7.549   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      21.287   9.004   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   27                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   19                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    8   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27    2   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END

View in JSmol

Synonyms

Value	Source
3-({2-[(1,6-dihydroxy-4-methylhexa-2,4-dien-1-ylidene)amino]-3-phenylbutanoyl}oxy)-2-methylbutanoate	Generator

Chemical Formula

C₂₂H₂₉NO₆

Average Mass

403.4750 Da

Monoisotopic Mass

403.19949 Da

IUPAC Name

3-({2-[(1,6-dihydroxy-4-methylhexa-2,4-dien-1-ylidene)amino]-3-phenylbutanoyl}oxy)-2-methylbutanoic acid

Traditional Name

3-({2-[(1,6-dihydroxy-4-methylhexa-2,4-dien-1-ylidene)amino]-3-phenylbutanoyl}oxy)-2-methylbutanoic acid

CAS Registry Number

Not Available

SMILES

CC(OC(=O)C(N=C(O)C=CC(C)=CCO)C(C)C1=CC=CC=C1)C(C)C(O)=O

InChI Identifier

InChI=1S/C22H29NO6/c1-14(12-13-24)10-11-19(25)23-20(16(3)18-8-6-5-7-9-18)22(28)29-17(4)15(2)21(26)27/h5-12,15-17,20,24H,13H2,1-4H3,(H,23,25)(H,26,27)

InChI Key

KFJCKGHURGOYCG-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces caniferus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Depsipeptides

Alternative Parents

Substituents

Depsipeptide
N-acyl-alpha amino acid or derivatives
Alpha-amino acid ester
Alpha-amino acid or derivatives
Fatty acid ester
Fatty acyl
Benzenoid
N-acyl-amine
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Secondary carboxylic acid amide
Carboxylic acid ester
Carboxamide group
Carboxylic acid
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 homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	3.53	ChemAxon
pKa (Strongest Acidic)	4.15	ChemAxon
pKa (Strongest Basic)	1.76	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	116.42 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	110.8 m³·mol⁻¹	ChemAxon
Polarizability	43.34 Å³	ChemAxon
Number of Rings	1	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

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

162815263

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-({2-[(1,6-dihydroxy-4-methylhexa-2,4-dien-1-ylidene)amino]-3-phenylbutanoyl}oxy)-2-methylbutanoic acid (NP0281970)

MOL for NP0281970 (3-({2-[(1,6-dihydroxy-4-methylhexa-2,4-dien-1-ylidene)amino]-3-phenylbutanoyl}oxy)-2-methylbutanoic acid)

3D MOL for NP0281970 (3-({2-[(1,6-dihydroxy-4-methylhexa-2,4-dien-1-ylidene)amino]-3-phenylbutanoyl}oxy)-2-methylbutanoic acid)

3D SDF for NP0281970 (3-({2-[(1,6-dihydroxy-4-methylhexa-2,4-dien-1-ylidene)amino]-3-phenylbutanoyl}oxy)-2-methylbutanoic acid)

3D-SDF for NP0281970 (3-({2-[(1,6-dihydroxy-4-methylhexa-2,4-dien-1-ylidene)amino]-3-phenylbutanoyl}oxy)-2-methylbutanoic acid)

PDB for NP0281970 (3-({2-[(1,6-dihydroxy-4-methylhexa-2,4-dien-1-ylidene)amino]-3-phenylbutanoyl}oxy)-2-methylbutanoic acid)

3D PDB for NP0281970 (3-({2-[(1,6-dihydroxy-4-methylhexa-2,4-dien-1-ylidene)amino]-3-phenylbutanoyl}oxy)-2-methylbutanoic acid)

SMILES for NP0281970 (3-({2-[(1,6-dihydroxy-4-methylhexa-2,4-dien-1-ylidene)amino]-3-phenylbutanoyl}oxy)-2-methylbutanoic acid)

INCHI for NP0281970 (3-({2-[(1,6-dihydroxy-4-methylhexa-2,4-dien-1-ylidene)amino]-3-phenylbutanoyl}oxy)-2-methylbutanoic acid)

Structure for NP0281970 (3-({2-[(1,6-dihydroxy-4-methylhexa-2,4-dien-1-ylidene)amino]-3-phenylbutanoyl}oxy)-2-methylbutanoic acid)

3D Structure for NP0281970 (3-({2-[(1,6-dihydroxy-4-methylhexa-2,4-dien-1-ylidene)amino]-3-phenylbutanoyl}oxy)-2-methylbutanoic acid)