NP-MRD: Showing NP-Card for Lasiodine A (NP0051102)

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Record Information

Version

2.0

Created at

2022-04-27 22:32:00 UTC

Updated at

2022-04-27 22:32:00 UTC

NP-MRD ID

NP0051102

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lasiodine A

Description

Lasiodine A 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. Lasiodine A is found in Lasiodiscus marmoratus. Based on a literature review very few articles have been published on Lasiodine A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282200322D          

 51 53  0  0  1  0            999 V2000
   -3.2405   -3.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7806   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5106   -1.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7004   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604   -2.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304   -2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304   -0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203   -0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   -1.2277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -1.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -1.6954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -3.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -2.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7806   -6.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0507   -5.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405   -5.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502   -6.3728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604   -4.3459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4304    0.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7806   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -3.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5106   -3.8782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 24 31  1  1  0  0  0
 23 32  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 12 35  1  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
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 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 35 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
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 46 48  1  0  0  0  0
 45 49  1  1  0  0  0
 49 50  1  0  0  0  0
  1 51  1  0  0  0  0
M  END

     RDKit          3D

100102  0  0  0  0  0  0  0  0999 V2000
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   -4.9855   -3.6676   -1.4515 N   0  0  0  0  0  0  0  0  0  0  0  0
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 24 68  1  0
 26 69  1  0
 27 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 35 80  1  0
 35 81  1  0
 35 82  1  0
 36 83  1  0
 36 84  1  0
 36 85  1  0
 39 86  1  0
 40 87  1  0
 41 88  1  0
 43 89  1  0
 44 90  1  0
 46 91  1  0
 47 92  1  0
 48 93  1  0
  9 58  1  0
 10 59  1  0
 11 60  1  0
 12 61  1  0
 13 62  1  0
M  END


  Mrv1652304282200322D          

 51 53  0  0  1  0            999 V2000
   -3.2405   -3.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7806   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5106   -1.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7004   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604   -2.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304   -2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304   -0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203   -0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   -1.2277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -1.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -1.6954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -3.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -2.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -3.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -4.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -5.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -4.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -4.0341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -4.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -5.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203   -4.9696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8903   -5.7491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7004   -5.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705   -6.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7806   -6.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3207   -6.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0507   -5.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405   -5.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502   -6.3728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604   -4.3459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705   -4.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903   -3.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802   -1.5395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3502   -0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -0.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    0.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903    0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    0.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -2.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004   -1.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -2.6309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7004   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -4.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903   -3.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -3.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5106   -3.8782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 24 31  1  1  0  0  0
 23 32  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 12 35  1  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
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 35 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 45 49  1  1  0  0  0
 49 50  1  0  0  0  0
  1 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0051102

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN[C@@H](C(C)C)C(=O)O[C@H]([C@@H](NC(=O)C(NC(=O)[C@@H]([C@@H](O)C1=CC=CC=C1)N(C)C)=C(C)C)C(=O)N\C=C/C1=CC=C(O)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H49N5O7/c1-24(2)30(42-38(49)33(44(6)7)34(46)27-14-10-8-11-15-27)37(48)43-32(36(47)41-23-22-26-18-20-29(45)21-19-26)35(28-16-12-9-13-17-28)51-39(50)31(40-5)25(3)4/h8-23,25,31-35,40,45-46H,1-7H3,(H,41,47)(H,42,49)(H,43,48)/b23-22-/t31-,32+,33+,34-,35-/m0/s1

> <INCHI_KEY>
HXLYZPGZSZWTSW-ISFPBDNKSA-N

> <FORMULA>
C39H49N5O7

> <MOLECULAR_WEIGHT>
699.849

> <EXACT_MASS>
699.363198938

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
74.7337245261565

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R)-2-{2-[(2R,3S)-2-(dimethylamino)-3-hydroxy-3-phenylpropanamido]-3-methylbut-2-enamido}-2-{[(Z)-2-(4-hydroxyphenyl)ethenyl]carbamoyl}-1-phenylethyl (2S)-3-methyl-2-(methylamino)butanoate

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.8511726669999993

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.643473200582186

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.44962224979701

> <JCHEM_PKA_STRONGEST_BASIC>
7.107335793569677

> <JCHEM_POLAR_SURFACE_AREA>
169.33

> <JCHEM_REFRACTIVITY>
196.12470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R)-2-{2-[(2R,3S)-2-(dimethylamino)-3-hydroxy-3-phenylpropanamido]-3-methylbut-2-enamido}-2-{[(Z)-2-(4-hydroxyphenyl)ethenyl]carbamoyl}-1-phenylethyl (2S)-3-methyl-2-(methylamino)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -6.049  -5.784   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.057  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.553  -3.165   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.041  -2.874   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.033  -4.038   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.537  -5.493   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.537  -1.419   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.024  -1.128   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -2.016  -2.292   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.504  -2.001   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000  -0.546   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.504  -3.165   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       1.008  -5.784   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.520  -5.493   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.504  -7.239   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.512  -8.403   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.008  -9.859   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.024  -8.112   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -1.008  -7.530   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -1.512  -8.985   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.504 -10.150   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.024  -9.277   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.529 -10.732   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.041 -11.023   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.545 -12.478   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.057 -12.769   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.065 -11.605   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.561 -10.150   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.049  -9.859   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.520 -11.896   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      -4.033  -8.112   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      -5.545  -8.403   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.529  -6.657   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.016  -2.874   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.520  -1.419   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.512  -0.255   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.016   1.201   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.529   1.492   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.537   0.328   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.033  -1.128   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.024  -4.038   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.537  -3.747   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.041  -2.292   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.545  -4.911   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.041  -6.366   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.049  -7.530   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.529  -6.657   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0       7.057  -4.620   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0       8.065  -5.784   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -6.553  -7.239   0.000  0.00  0.00           O+0
CONECT    1    2    6   51                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   35                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   16   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   32                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   24                                                            
CONECT   32   23   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   12   36   42                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42   35   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   49                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   45   50                                                       
CONECT   50   49                                                            
CONECT   51    1                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₄₉N₅O₇

Average Mass

699.8490 Da

Monoisotopic Mass

699.36320 Da

IUPAC Name

(1S,2R)-2-{2-[(2R,3S)-2-(dimethylamino)-3-hydroxy-3-phenylpropanamido]-3-methylbut-2-enamido}-2-{[(Z)-2-(4-hydroxyphenyl)ethenyl]carbamoyl}-1-phenylethyl (2S)-3-methyl-2-(methylamino)butanoate

Traditional Name

(1S,2R)-2-{2-[(2R,3S)-2-(dimethylamino)-3-hydroxy-3-phenylpropanamido]-3-methylbut-2-enamido}-2-{[(Z)-2-(4-hydroxyphenyl)ethenyl]carbamoyl}-1-phenylethyl (2S)-3-methyl-2-(methylamino)butanoate

CAS Registry Number

Not Available

SMILES

CN[C@@H](C(C)C)C(=O)O[C@H]([C@@H](NC(=O)C(NC(=O)[C@@H]([C@@H](O)C1=CC=CC=C1)N(C)C)=C(C)C)C(=O)N\C=C/C1=CC=C(O)C=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C39H49N5O7/c1-24(2)30(42-38(49)33(44(6)7)34(46)27-14-10-8-11-15-27)37(48)43-32(36(47)41-23-22-26-18-20-29(45)21-19-26)35(28-16-12-9-13-17-28)51-39(50)31(40-5)25(3)4/h8-23,25,31-35,40,45-46H,1-7H3,(H,41,47)(H,42,49)(H,43,48)/b23-22-/t31-,32+,33+,34-,35-/m0/s1

InChI Key

HXLYZPGZSZWTSW-ISFPBDNKSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Lasiodiscus marmoratus	Plant	KNApSAcK

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
Phenylalanine or derivatives
Alpha-amino acid ester
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Benzyloxycarbonyl
Styrene
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Aralkylamine
Phenol
Fatty acyl
Fatty amide
N-acyl-amine
Benzenoid
Monocyclic benzene moiety
Carboxamide group
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Secondary alcohol
Secondary carboxylic acid amide
Tertiary amine
Carboxylic acid derivative
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Secondary amine
Alcohol
Organonitrogen compound
Carbonyl group
Organooxygen compound
Aromatic alcohol
Hydrocarbon derivative
Amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

depsipeptide (CHEBI:6383 )

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	3.81	ALOGPS
logP	3.85	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	9.45	ChemAxon
pKa (Strongest Basic)	7.11	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	169.33 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	196.12 m³·mol⁻¹	ChemAxon
Polarizability	74.73 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	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

C00002003

Chemspider ID

4444912

KEGG Compound ID

C10008

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5281591

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Lasiodine A (NP0051102)

MOL for NP0051102 (Lasiodine A)

3D MOL for NP0051102 (Lasiodine A)

3D SDF for NP0051102 (Lasiodine A)

3D-SDF for NP0051102 (Lasiodine A)

PDB for NP0051102 (Lasiodine A)

3D PDB for NP0051102 (Lasiodine A)

SMILES for NP0051102 (Lasiodine A)

INCHI for NP0051102 (Lasiodine A)

Structure for NP0051102 (Lasiodine A)

3D Structure for NP0051102 (Lasiodine A)