NP-MRD: Showing NP-Card for unantimycin H2 (NP0333344)

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Record Information

Version

2.0

Created at

2024-06-03 03:50:20 UTC

Updated at

2024-09-03 04:22:00 UTC

NP-MRD ID

NP0333344

Natural Product DOI

https://doi.org/10.57994/2702

Secondary Accession Numbers

None

Natural Product Identification

Common Name

unantimycin H2

Description

unantimycin H2 was first documented in 2024 (PMID: 38662398). Based on a literature review very few articles have been published on unantimycin H2.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02152306262D          

 46 48  0  0  1  0            999 V2000
    6.2938   10.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5165    9.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3234    9.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7359    8.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1839    8.3270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9475    8.0146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0588    7.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5998    8.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3634    8.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    6.9971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6590   10.4082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9435   10.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6979   10.7248    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
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  6  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 15 22  2  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 23 29  2  0  0  0  0
 12 30  1  6  0  0  0
 10 31  2  0  0  0  0
  3 32  2  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
 35 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 25 37  1  0  0  0  0
 37 38  2  0  0  0  0
 35 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 34 46  2  0  0  0  0
M  END


  Mrv2104 02152306262D          

 46 48  0  0  1  0            999 V2000
    6.2938   10.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5165    9.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3234    9.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7359    8.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1839    8.3270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9475    8.0146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0588    7.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5998    8.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3634    8.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    6.9971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6590   10.4082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9435   10.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6979   10.7248    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
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  6  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 15 22  2  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 23 29  2  0  0  0  0
 12 30  1  6  0  0  0
 10 31  2  0  0  0  0
  3 32  2  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
 35 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 25 37  1  0  0  0  0
 37 38  2  0  0  0  0
 35 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 34 46  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0333344

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H]1OC(=O)C(C)(C)C(=O)[C@@H](CC2=CC=CC=C2)OC(=O)[C@@H](OC(=O)[C@@H](NC(=O)C2=CC=CC=C2)[C@@H](C)OC1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H43NO10/c1-8-21(4)28-33(41)43-22(5)26(36-30(38)24-17-13-10-14-18-24)31(39)45-27(20(2)3)32(40)44-25(19-23-15-11-9-12-16-23)29(37)35(6,7)34(42)46-28/h9-18,20-22,25-28H,8,19H2,1-7H3,(H,36,38)/t21-,22+,25+,26-,27-,28?/m0/s1

> <INCHI_KEY>
QBIMWCNHVNKFSY-XQRKFEFSSA-N

> <FORMULA>
C35H43NO10

> <MOLECULAR_WEIGHT>
637.726

> <EXACT_MASS>
637.288696589

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
66.52470115046802

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S,6S,7R,10S,15R)-15-benzyl-10-[(2S)-butan-2-yl]-7,13,13-trimethyl-2,5,9,12,14-pentaoxo-3-(propan-2-yl)-1,4,8,11-tetraoxacyclopentadecan-6-yl]benzamide

> <JCHEM_LOGP>
6.903110753666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.91247514459235

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.993873362248632

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3174667789932095

> <JCHEM_POLAR_SURFACE_AREA>
151.37

> <JCHEM_REFRACTIVITY>
165.30659999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S,6S,7R,10S,15R)-15-benzyl-10-[(2S)-butan-2-yl]-3-isopropyl-7,13,13-trimethyl-2,5,9,12,14-pentaoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-FEB-23         0                                  
HETATM    1  C   UNK     0      11.748  19.184   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.164  17.702   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.670  18.022   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      14.440  16.688   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      13.410  15.544   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.835  14.961   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.043  13.435   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.053  15.904   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.478  15.321   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.003  13.090   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      10.669   9.240   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.337   9.240   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.336  13.090   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.002  10.780   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      14.653  13.061   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      14.297  19.429   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.961  19.019   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.336  17.710   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.336  16.170   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.668  16.170   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.002  18.480   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.002  20.020   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.668  20.790   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.668  22.330   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.002  23.100   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.336  22.330   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.336  20.790   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      10.636  20.020   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   33   34                                             
CONECT    3    2    4   32                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11   31                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   30                                                  
CONECT   13   12   14   23                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   15                                                            
CONECT   23   13   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   37                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   23                                                            
CONECT   30   12                                                            
CONECT   31   10                                                            
CONECT   32    3                                                            
CONECT   33    2                                                            
CONECT   34    2   35   46                                                  
CONECT   35   34   36   39                                                  
CONECT   36   35   37                                                       
CONECT   37   36   25   38                                                  
CONECT   38   37                                                            
CONECT   39   35   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
CONECT   46   34                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₃NO₁₀

Average Mass

637.7260 Da

Monoisotopic Mass

637.28870 Da

IUPAC Name

N-[(3S,6S,7R,10S,15R)-15-benzyl-10-[(2S)-butan-2-yl]-7,13,13-trimethyl-2,5,9,12,14-pentaoxo-3-(propan-2-yl)-1,4,8,11-tetraoxacyclopentadecan-6-yl]benzamide

Traditional Name

N-[(3S,6S,7R,10S,15R)-15-benzyl-10-[(2S)-butan-2-yl]-3-isopropyl-7,13,13-trimethyl-2,5,9,12,14-pentaoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]benzamide

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1OC(=O)C(C)(C)C(=O)[C@@H](CC2=CC=CC=C2)OC(=O)[C@@H](OC(=O)[C@@H](NC(=O)C2=CC=CC=C2)[C@@H](C)OC1=O)C(C)C

InChI Identifier

InChI=1S/C35H43NO10/c1-8-21(4)28-33(41)43-22(5)26(36-30(38)24-17-13-10-14-18-24)31(39)45-27(20(2)3)32(40)44-25(19-23-15-11-9-12-16-23)29(37)35(6,7)34(42)46-28/h9-18,20-22,25-28H,8,19H2,1-7H3,(H,36,38)/t21-,22+,25+,26-,27-,28?/m0/s1

InChI Key

QBIMWCNHVNKFSY-XQRKFEFSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 800.32494218, C2D6OS, simulated)	545627089@qq.com	Not Available	Li zhengyuan	2024-06-03	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
conglobatus RJ2		Not Available

Chemical Taxonomy

Classification

Not classified

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	6.9	ChemAxon
pKa (Strongest Acidic)	14.99	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	151.37 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	165.31 m³·mol⁻¹	ChemAxon
Polarizability	66.52 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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for unantimycin H2 (NP0333344)

MOL for NP0333344 (unantimycin H2)

3D MOL for NP0333344 (unantimycin H2)

3D SDF for NP0333344 (unantimycin H2)

3D-SDF for NP0333344 (unantimycin H2)

PDB for NP0333344 (unantimycin H2)

3D PDB for NP0333344 (unantimycin H2)

SMILES for NP0333344 (unantimycin H2)

INCHI for NP0333344 (unantimycin H2)

Structure for NP0333344 (unantimycin H2)

3D Structure for NP0333344 (unantimycin H2)