NP-MRD: Showing NP-Card for unantimycin H1 (NP0333343)

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Record Information

Version

2.0

Created at

2024-06-03 03:49:34 UTC

Updated at

2024-09-03 04:22:00 UTC

NP-MRD ID

NP0333343

Natural Product DOI

https://doi.org/10.57994/2701

Secondary Accession Numbers

None

Natural Product Identification

Common Name

unantimycin H1

Description

unantimycin H1 was first documented in 2024 (PMID: 38662398).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02152306252D          

 46 48  0  0  1  0            999 V2000
    4.9861    4.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339    5.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    5.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7818    5.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6750    6.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    5.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6687    5.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1535    4.9344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8588    4.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1714    5.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8947    6.1561    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   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
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    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
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6098    3.7987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8987    6.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    4.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    4.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    3.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4563    3.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7331    3.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151    4.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205    4.9034    0.0000 C   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  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  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
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 18 25  2  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 26 32  2  0  0  0  0
 15 33  1  6  0  0  0
 13 34  2  0  0  0  0
  6 35  2  0  0  0  0
 36  2  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 28 38  1  0  0  0  0
 38 39  2  0  0  0  0
 36 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
M  END


  Mrv2104 02152306252D          

 46 48  0  0  1  0            999 V2000
    4.9861    4.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339    5.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    5.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7818    5.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6750    6.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    5.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6687    5.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1535    4.9344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8588    4.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1714    5.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8947    6.1561    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   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
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    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
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6098    3.7987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8987    6.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    4.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    4.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    3.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4563    3.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7331    3.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151    4.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205    4.9034    0.0000 C   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  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  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
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 18 25  2  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 26 32  2  0  0  0  0
 15 33  1  6  0  0  0
 13 34  2  0  0  0  0
  6 35  2  0  0  0  0
 36  2  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 28 38  1  0  0  0  0
 38 39  2  0  0  0  0
 36 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333343

> <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-ZNHNOHBUSA-N

> <FORMULA>
C35H43NO10

> <MOLECULAR_WEIGHT>
637.726

> <EXACT_MASS>
637.288696589

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
66.84150894818437

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S,6S,7R,10S,15S)-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>
151.36999999999998

> <JCHEM_REFRACTIVITY>
165.30659999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S,6S,7R,10S,15S)-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  O   UNK     0       9.307   8.432   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.090   9.375   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.566  10.840   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.059  11.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.727  12.371   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.106  10.840   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.582   9.375   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.353   9.211   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.670   8.412   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.387  10.750   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.737  11.491   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.337   6.160   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      12.003   2.310   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.670   2.310   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.472   7.091   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      11.011  12.086   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.318   9.211   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.002   8.412   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.035   6.872   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.718   6.074   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.368   6.815   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.335   8.354   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.652   9.153   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   36                                                  
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7   35                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11                                                            
CONECT   13    8   14   34                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   33                                                  
CONECT   16   15   17   26                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   18                                                            
CONECT   26   16   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   38                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   26                                                            
CONECT   33   15                                                            
CONECT   34   13                                                            
CONECT   35    6                                                            
CONECT   36    2   37   40                                                  
CONECT   37   36   38                                                       
CONECT   38   37   28   39                                                  
CONECT   39   38                                                            
CONECT   40   36   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   41                                                       
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,15S)-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,15S)-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-ZNHNOHBUSA-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	66.84 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

Not Available

References

General References

Not Available

Showing NP-Card for unantimycin H1 (NP0333343)

MOL for NP0333343 (unantimycin H1)

3D MOL for NP0333343 (unantimycin H1)

3D SDF for NP0333343 (unantimycin H1)

3D-SDF for NP0333343 (unantimycin H1)

PDB for NP0333343 (unantimycin H1)

3D PDB for NP0333343 (unantimycin H1)

SMILES for NP0333343 (unantimycin H1)

INCHI for NP0333343 (unantimycin H1)

Structure for NP0333343 (unantimycin H1)

3D Structure for NP0333343 (unantimycin H1)