NP-MRD: Showing NP-Card for 8-benzyl-10,17,24-trihydroxy-15-isopropyl-26-methyl-22-(sec-butyl)-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 (NP0298480)

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Record Information

Version

2.0

Created at

2022-09-10 09:45:22 UTC

Updated at

2022-09-10 09:45:22 UTC

NP-MRD ID

NP0298480

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-benzyl-10,17,24-trihydroxy-15-isopropyl-26-methyl-22-(sec-butyl)-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

8-Benzyl-22-(butan-2-yl)-10,17,24-trihydroxy-26-methyl-15-(propan-2-yl)-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 belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. 8-benzyl-10,17,24-trihydroxy-15-isopropyl-26-methyl-22-(sec-butyl)-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. 8-Benzyl-22-(butan-2-yl)-10,17,24-trihydroxy-26-methyl-15-(propan-2-yl)-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 a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261505032D          

 49 54  0  0  0  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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    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  0  0  0  0  0  0  0  0  0  0
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    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
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M  END

     RDKit          3D

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 39 40  1  0
 39 41  1  0
 48  5  1  0
 13  9  1  0
 19 15  1  0
 29 24  1  0
 37 33  1  0
 49 45  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  3 55  1  6
  4 56  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  6
  6 60  1  0
  9 61  1  1
 13 62  1  1
 14 63  1  0
 14 64  1  0
 14 65  1  0
 15 66  1  1
 16 67  1  0
 16 68  1  0
 17 69  1  0
 17 70  1  0
 18 71  1  0
 18 72  1  0
 22 73  1  1
 23 74  1  0
 23 75  1  0
 25 76  1  0
 26 77  1  0
 27 78  1  0
 28 79  1  0
 29 80  1  0
 30 81  1  0
 34 82  1  0
 38 83  1  6
 42 91  1  0
 45 92  1  6
 46 93  1  0
 46 94  1  0
 39 84  1  0
 40 85  1  0
 40 86  1  0
 40 87  1  0
 41 88  1  0
 41 89  1  0
 41 90  1  0
M  END


  Mrv1533004261505032D          

 49 54  0  0  0  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  0  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  0  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  0  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  0  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  0  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  0  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  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  0  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
    2.2369    5.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4981    5.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885    6.8073    0.0000 C   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  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  0  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  0  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  0  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  1  0  0  0  0
 31 32  2  0  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  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  2  0  0  0  0
 42 46  1  0  0  0  0
 38 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0298480

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1NC(=O)C2N=C(OC2C)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C2=CSC(=N2)C(NC(=O)C2CSC1=N2)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H45N7O5S2/c1-6-19(4)27-34-38-24(17-49-34)30(44)39-26(18(2)3)33-37-23(16-48-33)29(43)36-22(15-21-11-8-7-9-12-21)35(46)42-14-10-13-25(42)32-41-28(20(5)47-32)31(45)40-27/h7-9,11-12,16,18-20,22,24-28H,6,10,13-15,17H2,1-5H3,(H,36,43)(H,39,44)(H,40,45)

> <INCHI_KEY>
YNBCKFJSPUOTNW-UHFFFAOYSA-N

> <FORMULA>
C35H45N7O5S2

> <MOLECULAR_WEIGHT>
707.91

> <EXACT_MASS>
707.292359925

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
73.59166893642927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-benzyl-22-(butan-2-yl)-26-methyl-15-(propan-2-yl)-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),11,14(30),21(29)-tetraene-7,10,17,24-tetrone

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.7041023546666656

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.42578475604278

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.772821474067339

> <JCHEM_PKA_STRONGEST_BASIC>
1.2735240867211364

> <JCHEM_POLAR_SURFACE_AREA>
154.45

> <JCHEM_REFRACTIVITY>
186.39170000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-benzyl-15-isopropyl-26-methyl-22-(sec-butyl)-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),11,14(30),21(29)-tetraene-7,10,17,24-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         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  N   UNK     0       5.362   8.781   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       3.896   8.309   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.755   9.343   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.572   6.804   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.260   5.998   0.000  0.00  0.00           C+0
HETATM   44  S   UNK     0       2.621   4.501   0.000  0.00  0.00           S+0
HETATM   45  C   UNK     0       4.169   4.330   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0       4.714   5.770   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0       4.176  11.170   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.796  10.485   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.272  12.707   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   45                                                  
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   47                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   46                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44    5   46                                                  
CONECT   46   45   42                                                       
CONECT   47   38   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₅N₇O₅S₂

Average Mass

707.9100 Da

Monoisotopic Mass

707.29236 Da

IUPAC Name

8-benzyl-22-(butan-2-yl)-26-methyl-15-(propan-2-yl)-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),11,14(30),21(29)-tetraene-7,10,17,24-tetrone

Traditional Name

8-benzyl-15-isopropyl-26-methyl-22-(sec-butyl)-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),11,14(30),21(29)-tetraene-7,10,17,24-tetrone

CAS Registry Number

Not Available

SMILES

CCC(C)C1NC(=O)C2N=C(OC2C)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C2=CSC(=N2)C(NC(=O)C2CSC1=N2)C(C)C

InChI Identifier

InChI=1S/C35H45N7O5S2/c1-6-19(4)27-34-38-24(17-49-34)30(44)39-26(18(2)3)33-37-23(16-48-33)29(43)36-22(15-21-11-8-7-9-12-21)35(46)42-14-10-13-25(42)32-41-28(20(5)47-32)31(45)40-27/h7-9,11-12,16,18-20,22,24-28H,6,10,13-15,17H2,1-5H3,(H,36,43)(H,39,44)(H,40,45)

InChI Key

YNBCKFJSPUOTNW-UHFFFAOYSA-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
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Imidothiolactone
Benzenoid
Azole
Heteroaromatic compound
Oxazoline
Pyrrolidine
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Thiazole
Meta-thiazoline
Carboxamide group
Imido ester
Lactam
Azacycle
Polyol
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxide
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	3.53	ALOGPS
logP	3.7	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	11.77	ChemAxon
pKa (Strongest Basic)	1.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	154.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	186.39 m³·mol⁻¹	ChemAxon
Polarizability	73.59 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

73799612

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8-benzyl-10,17,24-trihydroxy-15-isopropyl-26-methyl-22-(sec-butyl)-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 (NP0298480)

MOL for NP0298480 (8-benzyl-10,17,24-trihydroxy-15-isopropyl-26-methyl-22-(sec-butyl)-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 NP0298480 (8-benzyl-10,17,24-trihydroxy-15-isopropyl-26-methyl-22-(sec-butyl)-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 NP0298480 (8-benzyl-10,17,24-trihydroxy-15-isopropyl-26-methyl-22-(sec-butyl)-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 NP0298480 (8-benzyl-10,17,24-trihydroxy-15-isopropyl-26-methyl-22-(sec-butyl)-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 NP0298480 (8-benzyl-10,17,24-trihydroxy-15-isopropyl-26-methyl-22-(sec-butyl)-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 NP0298480 (8-benzyl-10,17,24-trihydroxy-15-isopropyl-26-methyl-22-(sec-butyl)-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 NP0298480 (8-benzyl-10,17,24-trihydroxy-15-isopropyl-26-methyl-22-(sec-butyl)-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 NP0298480 (8-benzyl-10,17,24-trihydroxy-15-isopropyl-26-methyl-22-(sec-butyl)-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 NP0298480 (8-benzyl-10,17,24-trihydroxy-15-isopropyl-26-methyl-22-(sec-butyl)-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 NP0298480 (8-benzyl-10,17,24-trihydroxy-15-isopropyl-26-methyl-22-(sec-butyl)-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)