NP-MRD: Showing NP-Card for (4r,5s,8r,18r,22r)-4,18-dimethyl-8,22-bis(2-methylpropyl)-3,17-dioxa-10,24,30,31-tetrathia-7,14,21,28,33,34,35,36-octaazahexacyclo[13.13.4.1²,⁵.1⁹,¹².1¹⁶,¹⁹.1²³,²⁶]hexatriaconta-2(36),6,9(35),11,13,16(34),20,23(33),25,27-decaene-6,13,20,27-tetrol (NP0144647)

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Record Information

Version

2.0

Created at

2022-09-01 23:40:34 UTC

Updated at

2022-09-01 23:40:35 UTC

NP-MRD ID

NP0144647

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4r,5s,8r,18r,22r)-4,18-dimethyl-8,22-bis(2-methylpropyl)-3,17-dioxa-10,24,30,31-tetrathia-7,14,21,28,33,34,35,36-octaazahexacyclo[13.13.4.1²,⁵.1⁹,¹².1¹⁶,¹⁹.1²³,²⁶]hexatriaconta-2(36),6,9(35),11,13,16(34),20,23(33),25,27-decaene-6,13,20,27-tetrol

Description

Ulithiacyclamide belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. (4r,5s,8r,18r,22r)-4,18-dimethyl-8,22-bis(2-methylpropyl)-3,17-dioxa-10,24,30,31-tetrathia-7,14,21,28,33,34,35,36-octaazahexacyclo[13.13.4.1²,⁵.1⁹,¹².1¹⁶,¹⁹.1²³,²⁶]hexatriaconta-2(36),6,9(35),11,13,16(34),20,23(33),25,27-decaene-6,13,20,27-tetrol is found in Lissoclinum patella. (4r,5s,8r,18r,22r)-4,18-dimethyl-8,22-bis(2-methylpropyl)-3,17-dioxa-10,24,30,31-tetrathia-7,14,21,28,33,34,35,36-octaazahexacyclo[13.13.4.1²,⁵.1⁹,¹².1¹⁶,¹⁹.1²³,²⁶]hexatriaconta-2(36),6,9(35),11,13,16(34),20,23(33),25,27-decaene-6,13,20,27-tetrol was first documented in 1989 (PMID: 2604750). Based on a literature review a small amount of articles have been published on Ulithiacyclamide (PMID: 7623037) (PMID: 2056440) (PMID: 9868162) (PMID: 2809606).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022201402D          

 50 55  0  0  1  0            999 V2000
    7.0815    4.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 41 42  1  0
 42 43  2  0
 43 44  1  0
 42 45  1  0
 45 46  1  0
 45 47  2  0
 27  5  1  0
 50 29  1  0
 44 40  1  0
 13  9  1  0
 47 15  1  0
 28 24  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  3 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  1
  8 61  1  0
  9 62  1  6
 13 63  1  1
 14 64  1  0
 14 65  1  0
 14 66  1  0
 15 67  1  6
 16 68  1  0
 16 69  1  0
 19 70  1  0
 19 71  1  0
 20 72  1  1
 23 73  1  0
 25 74  1  0
 31 75  1  6
 48 89  1  1
 49 90  1  0
 49 91  1  0
 49 92  1  0
 33 76  1  0
 35 77  1  1
 36 78  1  0
 36 79  1  0
 37 80  1  0
 38 81  1  0
 38 82  1  0
 38 83  1  0
 39 84  1  0
 39 85  1  0
 39 86  1  0
 43 87  1  0
 46 88  1  0
M  END


  Mrv1652309022201402D          

 50 55  0  0  1  0            999 V2000
    7.0815    4.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3879    3.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542    4.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4281    3.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7346    2.5795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1420    3.1849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042    3.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0209    4.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    2.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8748    1.8329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932    1.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908    1.9169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8684    2.6990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4118    3.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2796    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7502   -0.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3435   -1.2394    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8123   -1.9621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0055   -2.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945   -1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4326   -0.6473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2024   -0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7025   -0.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8093    0.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6400    0.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7786    1.3713    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0451    1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4709    1.1677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492   -1.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582   -1.1591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4382   -1.6027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6454   -1.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074   -1.9892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245   -0.7188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1490    0.1063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9433    0.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415    1.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5569    1.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4295    0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1916    0.3732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056    0.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751    1.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5578    1.5499    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6767    0.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518   -0.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    0.8970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785   -2.4002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1740   -3.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139   -2.4319    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
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  6  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  2  0  0  0  0
 24 28  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  2  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  4  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 35 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
 40 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 47 15  1  4  0  0  0
 31 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0144647

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@H]1N=C(O)C2N=C(O[C@@H]2C)C2CSSCC(N=C(O)C3=CSC1=N3)C1=N[C@@H]([C@@H](C)O1)C(O)=N[C@H](CC(C)C)C1=NC(=CS1)C(O)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C32H42N8O6S4/c1-13(2)7-17-31-37-19(9-47-31)25(41)35-22-12-50-49-11-21(29-39-23(15(5)45-29)27(43)33-17)36-26(42)20-10-48-32(38-20)18(8-14(3)4)34-28(44)24-16(6)46-30(22)40-24/h9-10,13-18,21-24H,7-8,11-12H2,1-6H3,(H,33,43)(H,34,44)(H,35,41)(H,36,42)/t15-,16-,17-,18-,21?,22?,23+,24?/m1/s1

> <INCHI_KEY>
FSUFGKVPTHSJKC-HLDHUWEYSA-N

> <FORMULA>
C32H42N8O6S4

> <MOLECULAR_WEIGHT>
762.98

> <EXACT_MASS>
762.2110158

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
78.17253215761474

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,5S,8R,18R,22R)-4,18-dimethyl-8,22-bis(2-methylpropyl)-3,17-dioxa-10,24,30,31-tetrathia-7,14,21,28,33,34,35,36-octaazahexacyclo[13.13.4.1^{2,5}.1^{9,12}.1^{16,19}.1^{23,26}]hexatriaconta-2(36),6,9(35),11,13,16(34),20,23(33),25,27-decaene-6,13,20,27-tetrol

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
0.7447700134388223

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
-7.049072969789056

> <JCHEM_PKA_STRONGEST_ACIDIC>
-7.660263186165904

> <JCHEM_PKA_STRONGEST_BASIC>
14.465370627909115

> <JCHEM_POLAR_SURFACE_AREA>
199.31999999999996

> <JCHEM_REFRACTIVITY>
192.939

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5S,8R,18R,22R)-4,18-dimethyl-8,22-bis(2-methylpropyl)-3,17-dioxa-10,24,30,31-tetrathia-7,14,21,28,33,34,35,36-octaazahexacyclo[13.13.4.1^{2,5}.1^{9,12}.1^{16,19}.1^{23,26}]hexatriaconta-2(36),6,9(35),11,13,16(34),20,23(33),25,27-decaene-6,13,20,27-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      13.219   8.021   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.924   7.187   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.555   7.891   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.999   5.649   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.705   4.815   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       9.598   5.945   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       8.035   6.057   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.506   7.503   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.899   4.951   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       7.233   3.421   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.961   2.442   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.836   3.578   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.354   5.038   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.502   6.321   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.122   0.533   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.000  -0.900   0.000  0.00  0.00           C+0
HETATM   17  S   UNK     0       8.108  -2.314   0.000  0.00  0.00           S+0
HETATM   18  S   UNK     0       8.983  -3.663   0.000  0.00  0.00           S+0
HETATM   19  C   UNK     0       7.477  -3.980   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.896  -2.466   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       8.274  -1.208   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       9.711  -0.410   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.645  -1.635   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.844   0.746   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.395   1.016   0.000  0.00  0.00           C+0
HETATM   26  S   UNK     0      12.653   2.560   0.000  0.00  0.00           S+0
HETATM   27  C   UNK     0      11.284   3.321   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      10.212   2.180   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       5.318  -3.067   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       4.029  -2.164   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       2.685  -2.992   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.205  -2.408   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.387  -3.713   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0       0.046  -1.342   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      -0.278   0.198   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.761   0.615   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.141   2.107   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.624   2.523   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.040   3.183   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.802   1.346   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       2.224   0.697   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       3.371   1.758   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.567   3.129   0.000  0.00  0.00           C+0
HETATM   44  S   UNK     0       1.041   2.893   0.000  0.00  0.00           S+0
HETATM   45  C   UNK     0       4.996   1.470   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.950  -0.069   0.000  0.00  0.00           O+0
HETATM   47  N   UNK     0       6.769   1.674   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0       3.133  -4.480   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.191  -5.699   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       4.693  -4.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   27                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13                                                            
CONECT   15   11   16   47                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   29                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    5   28                                                  
CONECT   28   27   24                                                       
CONECT   29   20   30   50                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   48                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   41   44                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43   40                                                       
CONECT   45   42   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   15                                                       
CONECT   48   31   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   29                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₂N₈O₆S₄

Average Mass

762.9800 Da

Monoisotopic Mass

762.21102 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H]1N=C(O)C2N=C(O[C@@H]2C)C2CSSCC(N=C(O)C3=CSC1=N3)C1=N[C@@H]([C@@H](C)O1)C(O)=N[C@H](CC(C)C)C1=NC(=CS1)C(O)=N2

InChI Identifier

InChI=1S/C32H42N8O6S4/c1-13(2)7-17-31-37-19(9-47-31)25(41)35-22-12-50-49-11-21(29-39-23(15(5)45-29)27(43)33-17)36-26(42)20-10-48-32(38-20)18(8-14(3)4)34-28(44)24-16(6)46-30(22)40-24/h9-10,13-18,21-24H,7-8,11-12H2,1-6H3,(H,33,43)(H,34,44)(H,35,41)(H,36,42)/t15-,16-,17-,18-,21?,22?,23+,24?/m1/s1

InChI Key

FSUFGKVPTHSJKC-HLDHUWEYSA-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
Lissoclinum patella	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
2-heteroaryl carboxamide
Thiazolecarboxylic acid or derivatives
Azole
Heteroaromatic compound
Oxazoline
Thiazole
Carboxamide group
Imido ester
Lactam
Organic disulfide
Secondary carboxylic acid amide
Oxacycle
Azacycle
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.88	ALOGPS
logS	-4.5	ALOGPS

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00029163

Chemspider ID

7968127

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9767973

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rashid MA, Gustafson KR, Cardellina JH 2nd, Boyd MR: Patellamide F, A new cytotoxic cyclic peptide from the colonial ascidian Lissoclinum patella. J Nat Prod. 1995 Apr;58(4):594-7. doi: 10.1021/np50118a020. [PubMed:7623037 ]
Hamada Y: [Studies on total syntheses of cytotoxic cyclic peptides of marine origin]. Yakugaku Zasshi. 1991 Jan;111(1):1-18. doi: 10.1248/yakushi1947.111.1_1. [PubMed:2056440 ]
Fu X, Do T, Schmitz FJ, Andrusevich V, Engel MH: New cyclic peptides from the ascidian Lissoclinum patella. J Nat Prod. 1998 Dec;61(12):1547-51. doi: 10.1021/np9802872. [PubMed:9868162 ]
Kohda K, Ohta Y, Yokoyama Y, Kawazoe Y, Kato T, Suzumura Y, Hamada Y, Shioiri T: Mechanistic aspects of the cytocidal action of ulithiacyclamide on mouse leukemia L1210 cells in vitro. Biochem Pharmacol. 1989 Dec 15;38(24):4497-500. doi: 10.1016/0006-2952(89)90662-x. [PubMed:2604750 ]
Williams DE, Moore RE, Paul VJ: The structure of ulithiacyclamide B. Antitumor evaluation of cyclic peptides and macrolides from Lissoclinum patella. J Nat Prod. 1989 Jul-Aug;52(4):732-9. doi: 10.1021/np50064a011. [PubMed:2809606 ]
LOTUS database [Link]

Showing NP-Card for (4r,5s,8r,18r,22r)-4,18-dimethyl-8,22-bis(2-methylpropyl)-3,17-dioxa-10,24,30,31-tetrathia-7,14,21,28,33,34,35,36-octaazahexacyclo[13.13.4.1²,⁵.1⁹,¹².1¹⁶,¹⁹.1²³,²⁶]hexatriaconta-2(36),6,9(35),11,13,16(34),20,23(33),25,27-decaene-6,13,20,27-tetrol (NP0144647)

MOL for NP0144647 ((4r,5s,8r,18r,22r)-4,18-dimethyl-8,22-bis(2-methylpropyl)-3,17-dioxa-10,24,30,31-tetrathia-7,14,21,28,33,34,35,36-octaazahexacyclo[13.13.4.1²,⁵.1⁹,¹².1¹⁶,¹⁹.1²³,²⁶]hexatriaconta-2(36),6,9(35),11,13,16(34),20,23(33),25,27-decaene-6,13,20,27-tetrol)

3D MOL for NP0144647 ((4r,5s,8r,18r,22r)-4,18-dimethyl-8,22-bis(2-methylpropyl)-3,17-dioxa-10,24,30,31-tetrathia-7,14,21,28,33,34,35,36-octaazahexacyclo[13.13.4.1²,⁵.1⁹,¹².1¹⁶,¹⁹.1²³,²⁶]hexatriaconta-2(36),6,9(35),11,13,16(34),20,23(33),25,27-decaene-6,13,20,27-tetrol)

3D SDF for NP0144647 ((4r,5s,8r,18r,22r)-4,18-dimethyl-8,22-bis(2-methylpropyl)-3,17-dioxa-10,24,30,31-tetrathia-7,14,21,28,33,34,35,36-octaazahexacyclo[13.13.4.1²,⁵.1⁹,¹².1¹⁶,¹⁹.1²³,²⁶]hexatriaconta-2(36),6,9(35),11,13,16(34),20,23(33),25,27-decaene-6,13,20,27-tetrol)

3D-SDF for NP0144647 ((4r,5s,8r,18r,22r)-4,18-dimethyl-8,22-bis(2-methylpropyl)-3,17-dioxa-10,24,30,31-tetrathia-7,14,21,28,33,34,35,36-octaazahexacyclo[13.13.4.1²,⁵.1⁹,¹².1¹⁶,¹⁹.1²³,²⁶]hexatriaconta-2(36),6,9(35),11,13,16(34),20,23(33),25,27-decaene-6,13,20,27-tetrol)

PDB for NP0144647 ((4r,5s,8r,18r,22r)-4,18-dimethyl-8,22-bis(2-methylpropyl)-3,17-dioxa-10,24,30,31-tetrathia-7,14,21,28,33,34,35,36-octaazahexacyclo[13.13.4.1²,⁵.1⁹,¹².1¹⁶,¹⁹.1²³,²⁶]hexatriaconta-2(36),6,9(35),11,13,16(34),20,23(33),25,27-decaene-6,13,20,27-tetrol)

3D PDB for NP0144647 ((4r,5s,8r,18r,22r)-4,18-dimethyl-8,22-bis(2-methylpropyl)-3,17-dioxa-10,24,30,31-tetrathia-7,14,21,28,33,34,35,36-octaazahexacyclo[13.13.4.1²,⁵.1⁹,¹².1¹⁶,¹⁹.1²³,²⁶]hexatriaconta-2(36),6,9(35),11,13,16(34),20,23(33),25,27-decaene-6,13,20,27-tetrol)

SMILES for NP0144647 ((4r,5s,8r,18r,22r)-4,18-dimethyl-8,22-bis(2-methylpropyl)-3,17-dioxa-10,24,30,31-tetrathia-7,14,21,28,33,34,35,36-octaazahexacyclo[13.13.4.1²,⁵.1⁹,¹².1¹⁶,¹⁹.1²³,²⁶]hexatriaconta-2(36),6,9(35),11,13,16(34),20,23(33),25,27-decaene-6,13,20,27-tetrol)

INCHI for NP0144647 ((4r,5s,8r,18r,22r)-4,18-dimethyl-8,22-bis(2-methylpropyl)-3,17-dioxa-10,24,30,31-tetrathia-7,14,21,28,33,34,35,36-octaazahexacyclo[13.13.4.1²,⁵.1⁹,¹².1¹⁶,¹⁹.1²³,²⁶]hexatriaconta-2(36),6,9(35),11,13,16(34),20,23(33),25,27-decaene-6,13,20,27-tetrol)

Structure for NP0144647 ((4r,5s,8r,18r,22r)-4,18-dimethyl-8,22-bis(2-methylpropyl)-3,17-dioxa-10,24,30,31-tetrathia-7,14,21,28,33,34,35,36-octaazahexacyclo[13.13.4.1²,⁵.1⁹,¹².1¹⁶,¹⁹.1²³,²⁶]hexatriaconta-2(36),6,9(35),11,13,16(34),20,23(33),25,27-decaene-6,13,20,27-tetrol)

3D Structure for NP0144647 ((4r,5s,8r,18r,22r)-4,18-dimethyl-8,22-bis(2-methylpropyl)-3,17-dioxa-10,24,30,31-tetrathia-7,14,21,28,33,34,35,36-octaazahexacyclo[13.13.4.1²,⁵.1⁹,¹².1¹⁶,¹⁹.1²³,²⁶]hexatriaconta-2(36),6,9(35),11,13,16(34),20,23(33),25,27-decaene-6,13,20,27-tetrol)