NP-MRD: Showing NP-Card for (2s,8s,15s,18r,22r,25s,26r)-8-benzyl-22-[(2s)-butan-2-yl]-10,17,24-trihydroxy-15,26-dimethyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),9,11,14(30),16,21(29),23-heptaen-7-one (NP0173815)

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Record Information

Version

2.0

Created at

2022-09-03 10:59:52 UTC

Updated at

2022-09-03 10:59:52 UTC

NP-MRD ID

NP0173815

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,8s,15s,18r,22r,25s,26r)-8-benzyl-22-[(2s)-butan-2-yl]-10,17,24-trihydroxy-15,26-dimethyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),9,11,14(30),16,21(29),23-heptaen-7-one

Description

Lissoclinamide 3 belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. (2s,8s,15s,18r,22r,25s,26r)-8-benzyl-22-[(2s)-butan-2-yl]-10,17,24-trihydroxy-15,26-dimethyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),9,11,14(30),16,21(29),23-heptaen-7-one is found in Lissoclinum patella. (2s,8s,15s,18r,22r,25s,26r)-8-benzyl-22-[(2s)-butan-2-yl]-10,17,24-trihydroxy-15,26-dimethyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),9,11,14(30),16,21(29),23-heptaen-7-one was first documented in 1995 (PMID: 7623037). Based on a literature review very few articles have been published on Lissoclinamide 3.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032212592D          

 47 52  0  0  1  0            999 V2000
    1.3575    0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9860    0.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556    1.6810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5699    1.8139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9911    1.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5874    0.3851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160    1.1147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2197    1.8342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0370    1.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
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 43 47  1  1  0  0  0
M  END

     RDKit          3D

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 44 88  1  0
M  END


  Mrv1652309032212592D          

 47 52  0  0  1  0            999 V2000
    1.3575    0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6495    0.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637    0.9093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9860    0.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556    1.6810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5699    1.8139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9911    1.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5874    0.3851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160    1.1147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2197    1.8342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0370    1.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1323    0.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3934    0.5255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2561   -0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5434    2.3726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3662    2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5640    3.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0303    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2326    3.1368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8304    3.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551    3.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6369    4.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2348    5.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0260    4.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6239    5.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4151    5.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6086    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0108    3.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2195    4.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457    4.7408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7739    5.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4498    6.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0263    5.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617    6.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9368    6.6827    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    5.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504    5.4384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242    5.5276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2369    5.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727    4.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874    4.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758    5.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    3.6449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2107    3.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042    2.4111    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334    2.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5253    3.0912    0.0000 N   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  1  0  0  0
  5  3  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  1  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
 15 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  4  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 33 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  4  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
  5 46  1  0  0  0  0
 46 47  2  0  0  0  0
 43 47  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0173815

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@H]1N=C(O)[C@H]2N=C(O[C@@H]2C)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)N=C(O)C2=CSC(=N2)[C@H](C)N=C(O)[C@@H]2CSC1=N2

> <INCHI_IDENTIFIER>
InChI=1S/C33H41N7O5S2/c1-5-17(2)25-32-37-22(16-47-32)27(41)34-18(3)31-36-23(15-46-31)28(42)35-21(14-20-10-7-6-8-11-20)33(44)40-13-9-12-24(40)30-39-26(19(4)45-30)29(43)38-25/h6-8,10-11,15,17-19,21-22,24-26H,5,9,12-14,16H2,1-4H3,(H,34,41)(H,35,42)(H,38,43)/t17-,18-,19+,21-,22-,24-,25+,26-/m0/s1

> <INCHI_KEY>
MXZCBFXSFNFJTR-SHHIZWJCSA-N

> <FORMULA>
C33H41N7O5S2

> <MOLECULAR_WEIGHT>
679.86

> <EXACT_MASS>
679.261059796

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
70.12378922598872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,8S,15S,18R,22R,25S,26R)-8-benzyl-22-[(2S)-butan-2-yl]-10,17,24-trihydroxy-15,26-dimethyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1^{11,14}.1^{18,21}.0^{2,6}]triaconta-1(28),9,11,14(30),16,21(29),23-heptaen-7-one

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
4.321578729894044

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.2924118420652486

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8489850254372628

> <JCHEM_PKA_STRONGEST_BASIC>
3.960864321389442

> <JCHEM_POLAR_SURFACE_AREA>
164.92000000000002

> <JCHEM_REFRACTIVITY>
178.96120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,8S,15S,18R,22R,25S,26R)-8-benzyl-22-[(2S)-butan-2-yl]-10,17,24-trihydroxy-15,26-dimethyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1^{11,14}.1^{18,21}.0^{2,6}]triaconta-1(28),9,11,14(30),16,21(29),23-heptaen-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       2.534   0.009   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.079   1.449   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.599   1.697   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.574   0.505   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.144   3.138   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.664   3.386   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       7.450   2.062   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.696   0.719   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.990   2.081   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       9.743   3.424   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      11.269   3.213   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.447   1.666   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.068   0.981   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.811  -0.538   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.214   4.429   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.750   4.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.119   6.035   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.123   6.544   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      11.634   5.855   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      12.750   6.917   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      14.289   6.959   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.389   8.414   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.505   9.475   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.982   9.039   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.098  10.100   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.575   9.665   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.936   8.167   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.820   7.106   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.343   7.542   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      10.912   8.849   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      10.778  10.384   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.040  11.267   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.382  11.035   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.889  12.493   0.000  0.00  0.00           C+0
HETATM   35  S   UNK     0       7.349  12.474   0.000  0.00  0.00           S+0
HETATM   36  C   UNK     0       6.838  11.003   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       8.121  10.152   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       5.459  10.318   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.176  11.170   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       5.362   8.781   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       3.896   8.309   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.755   9.343   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.572   6.804   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.260   5.998   0.000  0.00  0.00           C+0
HETATM   45  S   UNK     0       2.621   4.501   0.000  0.00  0.00           S+0
HETATM   46  C   UNK     0       4.169   4.330   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0       4.714   5.770   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   46                                                  
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   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   15   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   22   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   37                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36   33                                                       
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   47                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45    5   47                                                  
CONECT   47   46   43                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₁N₇O₅S₂

Average Mass

679.8600 Da

Monoisotopic Mass

679.26106 Da

IUPAC Name

(2S,8S,15S,18R,22R,25S,26R)-8-benzyl-22-[(2S)-butan-2-yl]-10,17,24-trihydroxy-15,26-dimethyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1^{11,14}.1^{18,21}.0^{2,6}]triaconta-1(28),9,11,14(30),16,21(29),23-heptaen-7-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H]1N=C(O)[C@H]2N=C(O[C@@H]2C)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)N=C(O)C2=CSC(=N2)[C@H](C)N=C(O)[C@@H]2CSC1=N2

InChI Identifier

InChI=1S/C33H41N7O5S2/c1-5-17(2)25-32-37-22(16-47-32)27(41)34-18(3)31-36-23(15-46-31)28(42)35-21(14-20-10-7-6-8-11-20)33(44)40-13-9-12-24(40)30-39-26(19(4)45-30)29(43)38-25/h6-8,10-11,15,17-19,21-22,24-26H,5,9,12-14,16H2,1-4H3,(H,34,41)(H,35,42)(H,38,43)/t17-,18-,19+,21-,22-,24-,25+,26-/m0/s1

InChI Key

MXZCBFXSFNFJTR-SHHIZWJCSA-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
Monocyclic benzene moiety
Imidothiolactone
Benzenoid
Azole
Heteroaromatic compound
Oxazoline
Pyrrolidine
Tertiary carboxylic acid amide
Thiazole
Meta-thiazoline
Carboxamide group
Imido ester
Lactam
Secondary carboxylic acid amide
Azacycle
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Carbonyl group
Organopnictogen 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	3.73	ALOGPS
logP	4.32	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	1.85	ChemAxon
pKa (Strongest Basic)	3.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	164.92 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	178.96 m³·mol⁻¹	ChemAxon
Polarizability	70.12 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101945518

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 ]
LOTUS database [Link]

Showing NP-Card for (2s,8s,15s,18r,22r,25s,26r)-8-benzyl-22-[(2s)-butan-2-yl]-10,17,24-trihydroxy-15,26-dimethyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),9,11,14(30),16,21(29),23-heptaen-7-one (NP0173815)

MOL for NP0173815 ((2s,8s,15s,18r,22r,25s,26r)-8-benzyl-22-[(2s)-butan-2-yl]-10,17,24-trihydroxy-15,26-dimethyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),9,11,14(30),16,21(29),23-heptaen-7-one)

3D MOL for NP0173815 ((2s,8s,15s,18r,22r,25s,26r)-8-benzyl-22-[(2s)-butan-2-yl]-10,17,24-trihydroxy-15,26-dimethyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),9,11,14(30),16,21(29),23-heptaen-7-one)

3D SDF for NP0173815 ((2s,8s,15s,18r,22r,25s,26r)-8-benzyl-22-[(2s)-butan-2-yl]-10,17,24-trihydroxy-15,26-dimethyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),9,11,14(30),16,21(29),23-heptaen-7-one)

3D-SDF for NP0173815 ((2s,8s,15s,18r,22r,25s,26r)-8-benzyl-22-[(2s)-butan-2-yl]-10,17,24-trihydroxy-15,26-dimethyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),9,11,14(30),16,21(29),23-heptaen-7-one)

PDB for NP0173815 ((2s,8s,15s,18r,22r,25s,26r)-8-benzyl-22-[(2s)-butan-2-yl]-10,17,24-trihydroxy-15,26-dimethyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),9,11,14(30),16,21(29),23-heptaen-7-one)

3D PDB for NP0173815 ((2s,8s,15s,18r,22r,25s,26r)-8-benzyl-22-[(2s)-butan-2-yl]-10,17,24-trihydroxy-15,26-dimethyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),9,11,14(30),16,21(29),23-heptaen-7-one)

SMILES for NP0173815 ((2s,8s,15s,18r,22r,25s,26r)-8-benzyl-22-[(2s)-butan-2-yl]-10,17,24-trihydroxy-15,26-dimethyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),9,11,14(30),16,21(29),23-heptaen-7-one)

INCHI for NP0173815 ((2s,8s,15s,18r,22r,25s,26r)-8-benzyl-22-[(2s)-butan-2-yl]-10,17,24-trihydroxy-15,26-dimethyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),9,11,14(30),16,21(29),23-heptaen-7-one)

Structure for NP0173815 ((2s,8s,15s,18r,22r,25s,26r)-8-benzyl-22-[(2s)-butan-2-yl]-10,17,24-trihydroxy-15,26-dimethyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),9,11,14(30),16,21(29),23-heptaen-7-one)

3D Structure for NP0173815 ((2s,8s,15s,18r,22r,25s,26r)-8-benzyl-22-[(2s)-butan-2-yl]-10,17,24-trihydroxy-15,26-dimethyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),9,11,14(30),16,21(29),23-heptaen-7-one)